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

C42H41F3N8O5S3 — CID 73295238

IUPAC2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C42H41F3N8O5S3/c43-42(44,45)34-23-31(12-13-35(34)46-29(15-17-51-19-21-58-22-20-51)26-59-30-8-2-1-3-9-30)61(56,57)50-40(55)36-27-60-41(47-36)53-18-14-28-7-6-10-32(33(28)24-53)39(54)49-37-25-52-16-5-4-11-38(52)48-37/h1-13,16,23,25,27,29,46H,14-15,17-22,24,26H2,(H,49,54)(H,50,55)/t29-/m1/s1
InChIKeyCNWNZOYDYAWHKY-GDLZYMKVSA-N
MW891.04 g/mol
LogP7.04
Rot. Bonds14

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

2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73295238) has the molecular formula C42H41F3N8O5S3 and a molecular weight of 891.04 g/mol. Its IUPAC name is 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73295238
Molecular FormulaC42H41F3N8O5S3
Molecular Weight891.04 g/mol
Exact Mass890.23
IUPAC Name2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C42H41F3N8O5S3/c43-42(44,45)34-23-31(12-13-35(34)46-29(15-17-51-19-21-58-22-20-51)26-59-30-8-2-1-3-9-30)61(56,57)50-40(55)36-27-60-41(47-36)53-18-14-28-7-6-10-32(33(28)24-53)39(54)49-37-25-52-16-5-4-11-38(52)48-37/h1-13,16,23,25,27,29,46H,14-15,17-22,24,26H2,(H,49,54)(H,50,55)/t29-/m1/s1
InChIKeyCNWNZOYDYAWHKY-GDLZYMKVSA-N
XLogP7.04
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73295238) is 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1.
What is the InChIKey of 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is CNWNZOYDYAWHKY-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H41F3N8O5S3/c43-42(44,45)34-23-31(12-13-35(34)46-29(15-17-51-19-21-58-22-20-51)26-59-30-8-2-1-3-9-30)61(56,57)50-40(55)36-27-60-41(47-36)53-18-14-28-7-6-10-32(33(28)24-53)39(54)49-37-25-52-16-5-4-11-38(52)48-37/h1-13,16,23,25,27,29,46H,14-15,17-22,24,26H2,(H,49,54)(H,50,55)/t29-/m1/s1.
What are the key properties of 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide?
2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 891.04 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73295238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).