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

C40H39F3N8O6S4 — CID 73294895

IUPACN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-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)Nc5cn6ccccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H39F3N8O6S4/c1-49(2)19-17-27(24-58-28-10-4-3-5-11-28)44-32-15-14-29(21-34(32)60(54,55)40(41,42)43)61(56,57)48-38(53)33-25-59-39(45-33)51-20-16-26-9-8-12-30(31(26)22-51)37(52)47-35-23-50-18-7-6-13-36(50)46-35/h3-15,18,21,23,25,27,44H,16-17,19-20,22,24H2,1-2H3,(H,47,52)(H,48,53)/t27-/m1/s1
InChIKeyRPBQZMRLWDOSMM-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-2-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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73294895) 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-2-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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73294895
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-2-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)Nc5cn6ccccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H39F3N8O6S4/c1-49(2)19-17-27(24-58-28-10-4-3-5-11-28)44-32-15-14-29(21-34(32)60(54,55)40(41,42)43)61(56,57)48-38(53)33-25-59-39(45-33)51-20-16-26-9-8-12-30(31(26)22-51)37(52)47-35-23-50-18-7-6-13-36(50)46-35/h3-15,18,21,23,25,27,44H,16-17,19-20,22,24H2,1-2H3,(H,47,52)(H,48,53)/t27-/m1/s1
InChIKeyRPBQZMRLWDOSMM-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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2-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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 73294895) is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-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-2-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-2-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)Nc5cn6ccccc6n5)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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RPBQZMRLWDOSMM-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H39F3N8O6S4/c1-49(2)19-17-27(24-58-28-10-4-3-5-11-28)44-32-15-14-29(21-34(32)60(54,55)40(41,42)43)61(56,57)48-38(53)33-25-59-39(45-33)51-20-16-26-9-8-12-30(31(26)22-51)37(52)47-35-23-50-18-7-6-13-36(50)46-35/h3-15,18,21,23,25,27,44H,16-17,19-20,22,24H2,1-2H3,(H,47,52)(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-2-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-2-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-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73294895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).