5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride

C39H42ClFN6O5 — CID 118482714

IUPAC5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F.Cl
InChIInChI=1S/C39H41FN6O5.ClH/c1-25-32(39(49)46(30-21-41-42(2)23-30)28-9-11-31(47)12-10-28)19-36(43(25)3)33-18-35(40)37(50-4)20-34(33)38(48)45-22-27-8-6-5-7-26(27)17-29(45)24-44-13-15-51-16-14-44;/h5-12,18-21,23,29,47H,13-17,22,24H2,1-4H3;1H/t29-;/m0./s1
InChIKeyVJMWMTFSCCBKPK-JMAPEOGHSA-N
MW729.25 g/mol
LogP5.89
Rot. Bonds8

About 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride

5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride (PubChem CID 118482714) has the molecular formula C39H42ClFN6O5 and a molecular weight of 729.25 g/mol. Its IUPAC name is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride
PubChem CID118482714
Molecular FormulaC39H42ClFN6O5
Molecular Weight729.25 g/mol
Exact Mass728.29
IUPAC Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F.Cl
InChIInChI=1S/C39H41FN6O5.ClH/c1-25-32(39(49)46(30-21-41-42(2)23-30)28-9-11-31(47)12-10-28)19-36(43(25)3)33-18-35(40)37(50-4)20-34(33)38(48)45-22-27-8-6-5-7-26(27)17-29(45)24-44-13-15-51-16-14-44;/h5-12,18-21,23,29,47H,13-17,22,24H2,1-4H3;1H/t29-;/m0./s1
InChIKeyVJMWMTFSCCBKPK-JMAPEOGHSA-N
XLogP5.89
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.25
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride (CID 118482714) is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F.Cl.
What is the InChIKey of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride?
The InChIKey is VJMWMTFSCCBKPK-JMAPEOGHSA-N. The full InChI is InChI=1S/C39H41FN6O5.ClH/c1-25-32(39(49)46(30-21-41-42(2)23-30)28-9-11-31(47)12-10-28)19-36(43(25)3)33-18-35(40)37(50-4)20-34(33)38(48)45-22-27-8-6-5-7-26(27)17-29(45)24-44-13-15-51-16-14-44;/h5-12,18-21,23,29,47H,13-17,22,24H2,1-4H3;1H/t29-;/m0./s1.
What are the key properties of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride?
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride has a molecular weight of 729.25 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 118482714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).