2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C41H39F3N8O6S4 — CID 73294733

IUPAC2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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)Nc5nc6ccncc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H39F3N8O6S4/c1-51(2)20-18-27(25-59-28-9-4-3-5-10-28)46-33-15-14-29(22-36(33)61(55,56)41(42,43)44)62(57,58)50-39(54)34-12-7-13-37(47-34)52-21-17-26-8-6-11-30(31(26)24-52)38(53)49-40-48-32-16-19-45-23-35(32)60-40/h3-16,19,22-23,27,46H,17-18,20-21,24-25H2,1-2H3,(H,50,54)(H,48,49,53)/t27-/m1/s1
InChIKeyQFWSNQAGNAWPCR-HHHXNRCGSA-N
MW925.07 g/mol
LogP6.84
Rot. Bonds15

About 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73294733) has the molecular formula C41H39F3N8O6S4 and a molecular weight of 925.07 g/mol. Its IUPAC name is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73294733
Molecular FormulaC41H39F3N8O6S4
Molecular Weight925.07 g/mol
Exact Mass924.18
IUPAC Name2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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)Nc5nc6ccncc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H39F3N8O6S4/c1-51(2)20-18-27(25-59-28-9-4-3-5-10-28)46-33-15-14-29(22-36(33)61(55,56)41(42,43)44)62(57,58)50-39(54)34-12-7-13-37(47-34)52-21-17-26-8-6-11-30(31(26)24-52)38(53)49-40-48-32-16-19-45-23-35(32)60-40/h3-16,19,22-23,27,46H,17-18,20-21,24-25H2,1-2H3,(H,50,54)(H,48,49,53)/t27-/m1/s1
InChIKeyQFWSNQAGNAWPCR-HHHXNRCGSA-N
XLogP6.84
TPSA183.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.07
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73294733) is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]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)Nc5nc6ccncc6s5)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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is QFWSNQAGNAWPCR-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H39F3N8O6S4/c1-51(2)20-18-27(25-59-28-9-4-3-5-10-28)46-33-15-14-29(22-36(33)61(55,56)41(42,43)44)62(57,58)50-39(54)34-12-7-13-37(47-34)52-21-17-26-8-6-11-30(31(26)24-52)38(53)49-40-48-32-16-19-45-23-35(32)60-40/h3-16,19,22-23,27,46H,17-18,20-21,24-25H2,1-2H3,(H,50,54)(H,48,49,53)/t27-/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-([1,3]thiazolo[5,4-c]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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 925.07 g/mol, XLogP of 6.84, 15 rotatable bonds, 3 hydrogen bond donors, and 14 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-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73294733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).