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

C39H41FN6O5 — CID 112500330

IUPACN-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)c(F)c3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C39H41FN6O5/c1-25-33(39(49)46(30-21-41-42(2)23-30)28-9-12-37(47)35(40)18-28)20-36(43(25)3)34-19-31(50-4)10-11-32(34)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
InChIKeyRKASIHPZFKPPFM-LJAQVGFWSA-N
MW692.79 g/mol
LogP5.47
Rot. Bonds8

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

N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 112500330) has the molecular formula C39H41FN6O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
PubChem CID112500330
Molecular FormulaC39H41FN6O5
Molecular Weight692.79 g/mol
Exact Mass692.31
IUPAC NameN-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)c(F)c3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C39H41FN6O5/c1-25-33(39(49)46(30-21-41-42(2)23-30)28-9-12-37(47)35(40)18-28)20-36(43(25)3)34-19-31(50-4)10-11-32(34)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
InChIKeyRKASIHPZFKPPFM-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 N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 112500330) is N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)c(F)c3)c3cnn(C)c3)c(C)n2C)c1.
What is the InChIKey of N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is RKASIHPZFKPPFM-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H41FN6O5/c1-25-33(39(49)46(30-21-41-42(2)23-30)28-9-12-37(47)35(40)18-28)20-36(43(25)3)34-19-31(50-4)10-11-32(34)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 N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 N-(3-fluoro-4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).