N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C40H39F3N8O6S4 — CID 90041613

IUPACN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cccn6ccnc56)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H39F3N8O6S4/c1-49(2)19-16-27(24-58-28-9-4-3-5-10-28)45-32-14-13-29(22-35(32)60(54,55)40(41,42)43)61(56,57)48-38(53)34-25-59-39(47-34)51-20-15-26-8-6-11-30(31(26)23-51)37(52)46-33-12-7-18-50-21-17-44-36(33)50/h3-14,17-18,21-22,25,27,45H,15-16,19-20,23-24H2,1-2H3,(H,46,52)(H,48,53)/t27-/m1/s1
InChIKeyWNSYKBVIPGSXTQ-HHHXNRCGSA-N
MW913.06 g/mol
LogP6.54
Rot. Bonds15

About N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90041613) has the molecular formula C40H39F3N8O6S4 and a molecular weight of 913.06 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90041613
Molecular FormulaC40H39F3N8O6S4
Molecular Weight913.06 g/mol
Exact Mass912.18
IUPAC NameN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cccn6ccnc56)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H39F3N8O6S4/c1-49(2)19-16-27(24-58-28-9-4-3-5-10-28)45-32-14-13-29(22-35(32)60(54,55)40(41,42)43)61(56,57)48-38(53)34-25-59-39(47-34)51-20-15-26-8-6-11-30(31(26)23-51)37(52)46-33-12-7-18-50-21-17-44-36(33)50/h3-14,17-18,21-22,25,27,45H,15-16,19-20,23-24H2,1-2H3,(H,46,52)(H,48,53)/t27-/m1/s1
InChIKeyWNSYKBVIPGSXTQ-HHHXNRCGSA-N
XLogP6.54
TPSA175.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.06
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 90041613) is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cccn6ccnc56)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WNSYKBVIPGSXTQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H39F3N8O6S4/c1-49(2)19-16-27(24-58-28-9-4-3-5-10-28)45-32-14-13-29(22-35(32)60(54,55)40(41,42)43)61(56,57)48-38(53)34-25-59-39(47-34)51-20-15-26-8-6-11-30(31(26)23-51)37(52)46-33-12-7-18-50-21-17-44-36(33)50/h3-14,17-18,21-22,25,27,45H,15-16,19-20,23-24H2,1-2H3,(H,46,52)(H,48,53)/t27-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 913.06 g/mol, XLogP of 6.54, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90041613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).