N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C40H39FN6O4 — CID 112500309

IUPACN-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H39FN6O4/c1-26-36(40(50)47(30-9-11-34(48)12-10-30)33-20-31(22-42)43(2)24-33)21-38(44(26)3)37-19-29(41)8-13-35(37)39(49)46-23-28-7-5-4-6-27(28)18-32(46)25-45-14-16-51-17-15-45/h4-13,19-21,24,32,48H,14-18,23,25H2,1-3H3/t32-/m0/s1
InChIKeyHVKNUMGVTAFZRT-YTTGMZPUSA-N
MW686.79 g/mol
LogP5.93
Rot. Bonds7

About N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 112500309) has the molecular formula C40H39FN6O4 and a molecular weight of 686.79 g/mol. Its IUPAC name is N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID112500309
Molecular FormulaC40H39FN6O4
Molecular Weight686.79 g/mol
Exact Mass686.30
IUPAC NameN-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H39FN6O4/c1-26-36(40(50)47(30-9-11-34(48)12-10-30)33-20-31(22-42)43(2)24-33)21-38(44(26)3)37-19-29(41)8-13-35(37)39(49)46-23-28-7-5-4-6-27(28)18-32(46)25-45-14-16-51-17-15-45/h4-13,19-21,24,32,48H,14-18,23,25H2,1-3H3/t32-/m0/s1
InChIKeyHVKNUMGVTAFZRT-YTTGMZPUSA-N
XLogP5.93
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 112500309) is N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is HVKNUMGVTAFZRT-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H39FN6O4/c1-26-36(40(50)47(30-9-11-34(48)12-10-30)33-20-31(22-42)43(2)24-33)21-38(44(26)3)37-19-29(41)8-13-35(37)39(49)46-23-28-7-5-4-6-27(28)18-32(46)25-45-14-16-51-17-15-45/h4-13,19-21,24,32,48H,14-18,23,25H2,1-3H3/t32-/m0/s1.
What are the key properties of N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 686.79 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1-methylpyrrol-3-yl)-5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).