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

C140H166F28N26O12S4 — CID 167690836

IUPAC4-[(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.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/2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c2*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/h2*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)/t17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m000000/s1
InChIKeyWXMARNDABOJSFK-MXGCQYSISA-N
MW3065.25 g/mol
LogP21.84
Rot. Bonds62

About 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-[[(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 167690836) has the molecular formula C140H166F28N26O12S4 and a molecular weight of 3065.25 g/mol. Its IUPAC name is 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-[[(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 CID167690836
Molecular FormulaC140H166F28N26O12S4
Molecular Weight3065.25 g/mol
Exact Mass3063.16
IUPAC Name4-[(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.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/2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c2*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/h2*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)/t17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m000000/s1
InChIKeyWXMARNDABOJSFK-MXGCQYSISA-N
XLogP21.84
TPSA555.70 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds62
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003065.25
LogP ≤ 521.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze 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-[[(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-[[(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 167690836) is 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-[[(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-[[(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.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-[[(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 WXMARNDABOJSFK-MXGCQYSISA-N. The full InChI is InChI=1S/2C25H31F4N5O2.2C23H27F5N4O2S.2C22H25F5N4O2S/c2*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/h2*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)/t17-,19+;17-,19-;14-,16+;14-,16-;13-,15+;13-,15-/m000000/s1.
What are the key properties of 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-[[(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 3065.25 g/mol, XLogP of 21.84, 62 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 167690836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).