(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide

C177H220Cl2F15N37O7 — CID 167542761

IUPAC(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1cc(F)c2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.Cc1cc(C[C@@H](CNC(=O)C[C@@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1cc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C26H33F2N5O.2C25H31ClF2N6O.C25H30F3N5O.2C25H31F2N5O/c2*1-17-10-18(11-20-15-31-32-24(17)20)12-21(33(3)4)16-30-23(34)13-22(19-6-5-9-29-14-19)26(7-8-26)25(2,27)28;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;1-24(27,28)25(6-7-25)20(17-5-4-8-29-13-17)12-22(34)30-15-19(33(2)3)10-16-9-18-14-31-32-23(18)21(26)11-16;2*1-24(26,27)25(8-9-25)21(18-5-4-10-28-14-18)13-23(33)29-16-20(32(2)3)12-17-6-7-22-19(11-17)15-30-31-22/h2*5-6,9-11,14-15,21-22H,7-8,12-13,16H2,1-4H3,(H,30,34)(H,31,32);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);4-5,8-9,11,13-14,19-20H,6-7,10,12,15H2,1-3H3,(H,30,34)(H,31,32);2*4-7,10-11,14-15,20-21H,8-9,12-13,16H2,1-3H3,(H,29,33)(H,30,31)/t21-,22+;21-,22-;19-,20+;19-,20-;19-,20+;20-,21+;20-,21-/m0000000/s1
InChIKeyBKDMKVFJKYEGLV-HKVSFNQXSA-N
MW3333.83 g/mol
LogP30.56
Rot. Bonds70

About (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide

(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide (PubChem CID 167542761) has the molecular formula C177H220Cl2F15N37O7 and a molecular weight of 3333.83 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide
PubChem CID167542761
Molecular FormulaC177H220Cl2F15N37O7
Molecular Weight3333.83 g/mol
Exact Mass3330.71
IUPAC Name(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1cc(F)c2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.Cc1cc(C[C@@H](CNC(=O)C[C@@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1cc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1
InChIInChI=1S/2C26H33F2N5O.2C25H31ClF2N6O.C25H30F3N5O.2C25H31F2N5O/c2*1-17-10-18(11-20-15-31-32-24(17)20)12-21(33(3)4)16-30-23(34)13-22(19-6-5-9-29-14-19)26(7-8-26)25(2,27)28;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;1-24(27,28)25(6-7-25)20(17-5-4-8-29-13-17)12-22(34)30-15-19(33(2)3)10-16-9-18-14-31-32-23(18)21(26)11-16;2*1-24(26,27)25(8-9-25)21(18-5-4-10-28-14-18)13-23(33)29-16-20(32(2)3)12-17-6-7-22-19(11-17)15-30-31-22/h2*5-6,9-11,14-15,21-22H,7-8,12-13,16H2,1-4H3,(H,30,34)(H,31,32);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);4-5,8-9,11,13-14,19-20H,6-7,10,12,15H2,1-3H3,(H,30,34)(H,31,32);2*4-7,10-11,14-15,20-21H,8-9,12-13,16H2,1-3H3,(H,29,33)(H,30,31)/t21-,22+;21-,22-;19-,20+;19-,20-;19-,20+;20-,21+;20-,21-/m0000000/s1
InChIKeyBKDMKVFJKYEGLV-HKVSFNQXSA-N
XLogP30.56
TPSA543.15 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds70
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.83
LogP ≤ 530.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Analyze (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide (CID 167542761) is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1cc(F)c2[nH]ncc2c1.CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.Cc1cc(C[C@@H](CNC(=O)C[C@@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1cc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)cc2cn[nH]c12.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2cc3cn[nH]c3cc2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.
What is the InChIKey of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
The InChIKey is BKDMKVFJKYEGLV-HKVSFNQXSA-N. The full InChI is InChI=1S/2C26H33F2N5O.2C25H31ClF2N6O.C25H30F3N5O.2C25H31F2N5O/c2*1-17-10-18(11-20-15-31-32-24(17)20)12-21(33(3)4)16-30-23(34)13-22(19-6-5-9-29-14-19)26(7-8-26)25(2,27)28;2*1-15-29-11-18(12-30-15)20(25(5-6-25)24(2,27)28)9-23(35)31-14-19(34(3)4)8-16-7-17-13-32-33-22(17)10-21(16)26;1-24(27,28)25(6-7-25)20(17-5-4-8-29-13-17)12-22(34)30-15-19(33(2)3)10-16-9-18-14-31-32-23(18)21(26)11-16;2*1-24(26,27)25(8-9-25)21(18-5-4-10-28-14-18)13-23(33)29-16-20(32(2)3)12-17-6-7-22-19(11-17)15-30-31-22/h2*5-6,9-11,14-15,21-22H,7-8,12-13,16H2,1-4H3,(H,30,34)(H,31,32);2*7,10-13,19-20H,5-6,8-9,14H2,1-4H3,(H,31,35)(H,32,33);4-5,8-9,11,13-14,19-20H,6-7,10,12,15H2,1-3H3,(H,30,34)(H,31,32);2*4-7,10-11,14-15,20-21H,8-9,12-13,16H2,1-3H3,(H,29,33)(H,30,31)/t21-,22+;21-,22-;19-,20+;19-,20-;19-,20+;20-,21+;20-,21-/m0000000/s1.
What are the key properties of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide?
(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide has a molecular weight of 3333.83 g/mol, XLogP of 30.56, 70 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(7-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 167542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).