2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

C42H41F3N8O6S3 — CID 73294894

IUPAC2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ccccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H41F3N8O6S3/c1-51(2)22-20-29(27-60-30-11-4-3-5-12-30)46-34-18-17-31(24-36(34)61(56,57)42(43,44)45)62(58,59)50-41(55)35-14-9-16-38(47-35)53-23-19-28-10-8-13-32(33(28)25-53)40(54)49-37-26-52-21-7-6-15-39(52)48-37/h3-18,21,24,26,29,46H,19-20,22-23,25,27H2,1-2H3,(H,49,54)(H,50,55)/t29-/m1/s1
InChIKeySPJVTSMQJDADNP-GDLZYMKVSA-N
MW907.03 g/mol
LogP6.48
Rot. Bonds15

About 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73294894) has the molecular formula C42H41F3N8O6S3 and a molecular weight of 907.03 g/mol. Its IUPAC name is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73294894
Molecular FormulaC42H41F3N8O6S3
Molecular Weight907.03 g/mol
Exact Mass906.23
IUPAC Name2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ccccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H41F3N8O6S3/c1-51(2)22-20-29(27-60-30-11-4-3-5-12-30)46-34-18-17-31(24-36(34)61(56,57)42(43,44)45)62(58,59)50-41(55)35-14-9-16-38(47-35)53-23-19-28-10-8-13-32(33(28)25-53)40(54)49-37-26-52-21-7-6-15-39(52)48-37/h3-18,21,24,26,29,46H,19-20,22-23,25,27H2,1-2H3,(H,49,54)(H,50,55)/t29-/m1/s1
InChIKeySPJVTSMQJDADNP-GDLZYMKVSA-N
XLogP6.48
TPSA175.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.03
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73294894) is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ccccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is SPJVTSMQJDADNP-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H41F3N8O6S3/c1-51(2)22-20-29(27-60-30-11-4-3-5-12-30)46-34-18-17-31(24-36(34)61(56,57)42(43,44)45)62(58,59)50-41(55)35-14-9-16-38(47-35)53-23-19-28-10-8-13-32(33(28)25-53)40(54)49-37-26-52-21-7-6-15-39(52)48-37/h3-18,21,24,26,29,46H,19-20,22-23,25,27H2,1-2H3,(H,49,54)(H,50,55)/t29-/m1/s1.
What are the key properties of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 907.03 g/mol, XLogP of 6.48, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73294894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).