4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide

C166H198F32N30O14S4 — CID 167688332

IUPAC4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.CN(C)[C@H](CNC(=O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C26H32F4N4O2.2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;2*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24;2*1-31(2)13(7-12-3-4-14(20(28)33)19(24)18(12)23)9-30-17(32)8-15(16-10-29-11-34-16)21(5-6-21)22(25,26)27/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33);2*3-4,10-11,13,15H,5-9H2,1-2H3,(H2,28,33)(H,30,32)/t18-,20-;17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m0000000/s1
InChIKeyWNXYTBHRRUWWDK-WHIKTSCXSA-N
MW3573.81 g/mol
LogP25.80
Rot. Bonds73

About 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide

4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (PubChem CID 167688332) has the molecular formula C166H198F32N30O14S4 and a molecular weight of 3573.81 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
PubChem CID167688332
Molecular FormulaC166H198F32N30O14S4
Molecular Weight3573.81 g/mol
Exact Mass3571.41
IUPAC Name4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.CN(C)[C@H](CNC(=O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C26H32F4N4O2.2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;2*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24;2*1-31(2)13(7-12-3-4-14(20(28)33)19(24)18(12)23)9-30-17(32)8-15(16-10-29-11-34-16)21(5-6-21)22(25,26)27/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33);2*3-4,10-11,13,15H,5-9H2,1-2H3,(H2,28,33)(H,30,32)/t18-,20-;17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m0000000/s1
InChIKeyWNXYTBHRRUWWDK-WHIKTSCXSA-N
XLogP25.80
TPSA644.02 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds73
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003573.81
LogP ≤ 525.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (CID 167688332) is 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.CN(C)[C@H](CNC(=O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?
The InChIKey is WNXYTBHRRUWWDK-WHIKTSCXSA-N. The full InChI is InChI=1S/C26H32F4N4O2.2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;2*1-14-31-11-16(12-32-14)19(25(7-8-25)24(2,28)29)10-20(35)33-13-17(34(3)4)9-15-5-6-18(23(30)36)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24;2*1-31(2)13(7-12-3-4-14(20(28)33)19(24)18(12)23)9-30-17(32)8-15(16-10-29-11-34-16)21(5-6-21)22(25,26)27/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);2*5-6,11-12,17,19H,7-10,13H2,1-4H3,(H2,30,36)(H,33,35);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33);2*3-4,10-11,13,15H,5-9H2,1-2H3,(H2,28,33)(H,30,32)/t18-,20-;17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m0000000/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?
4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide has a molecular weight of 3573.81 g/mol, XLogP of 25.80, 73 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is sourced from PubChem (CID 167688332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).