5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

C39H38FN5O4 — CID 112500311

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C39H38FN5O4/c1-26-35(39(48)45(31-13-15-41-16-14-31)30-8-10-33(46)11-9-30)23-37(42(26)2)36-22-29(40)7-12-34(36)38(47)44-24-28-6-4-3-5-27(28)21-32(44)25-43-17-19-49-20-18-43/h3-16,22-23,32,46H,17-21,24-25H2,1-2H3/t32-/m0/s1
InChIKeyZZINCABDSKQUCN-YTTGMZPUSA-N
MW659.76 g/mol
LogP6.12
Rot. Bonds7

About 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (PubChem CID 112500311) has the molecular formula C39H38FN5O4 and a molecular weight of 659.76 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
PubChem CID112500311
Molecular FormulaC39H38FN5O4
Molecular Weight659.76 g/mol
Exact Mass659.29
IUPAC Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C39H38FN5O4/c1-26-35(39(48)45(31-13-15-41-16-14-31)30-8-10-33(46)11-9-30)23-37(42(26)2)36-22-29(40)7-12-34(36)38(47)44-24-28-6-4-3-5-27(28)21-32(44)25-43-17-19-49-20-18-43/h3-16,22-23,32,46H,17-21,24-25H2,1-2H3/t32-/m0/s1
InChIKeyZZINCABDSKQUCN-YTTGMZPUSA-N
XLogP6.12
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide (CID 112500311) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
The InChIKey is ZZINCABDSKQUCN-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H38FN5O4/c1-26-35(39(48)45(31-13-15-41-16-14-31)30-8-10-33(46)11-9-30)23-37(42(26)2)36-22-29(40)7-12-34(36)38(47)44-24-28-6-4-3-5-27(28)21-32(44)25-43-17-19-49-20-18-43/h3-16,22-23,32,46H,17-21,24-25H2,1-2H3/t32-/m0/s1.
What are the key properties of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 112500311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).