5-[4-fluoro-5-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

C39H41FN6O5 — CID 112500294

IUPAC5-[4-fluoro-5-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
SMILESCOc1cc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1F
InChIInChI=1S/C39H41FN6O5/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)33-20-37(50-4)35(40)18-34(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/t29-/m0/s1
InChIKeyNJWWVFVKYAZFGU-LJAQVGFWSA-N
MW692.79 g/mol
LogP5.47
Rot. Bonds8

About 5-[4-fluoro-5-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

5-[4-fluoro-5-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 (PubChem CID 112500294) has the molecular formula C39H41FN6O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is 5-[4-fluoro-5-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.

Molecular Properties

Compound Name5-[4-fluoro-5-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
PubChem CID112500294
Molecular FormulaC39H41FN6O5
Molecular Weight692.79 g/mol
Exact Mass692.31
IUPAC Name5-[4-fluoro-5-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
SMILESCOc1cc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1F
InChIInChI=1S/C39H41FN6O5/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)33-20-37(50-4)35(40)18-34(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/t29-/m0/s1
InChIKeyNJWWVFVKYAZFGU-LJAQVGFWSA-N
XLogP5.47
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-fluoro-5-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-5-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?
The IUPAC name of 5-[4-fluoro-5-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 (CID 112500294) is 5-[4-fluoro-5-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.
What is the SMILES notation for 5-[4-fluoro-5-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?
The canonical SMILES for 5-[4-fluoro-5-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 is COc1cc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1F.
What is the InChIKey of 5-[4-fluoro-5-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?
The InChIKey is NJWWVFVKYAZFGU-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H41FN6O5/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)33-20-37(50-4)35(40)18-34(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/t29-/m0/s1.
What are the key properties of 5-[4-fluoro-5-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?
5-[4-fluoro-5-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 has a molecular weight of 692.79 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-5-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 is sourced from PubChem (CID 112500294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).