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

C35H34FN5O4 — CID 112500276

IUPAC5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F
InChIInChI=1S/C35H34FN5O4/c1-21-14-23-8-6-7-9-24(23)19-40(21)34(43)30-17-33(45-5)31(36)15-29(30)32-16-28(22(2)39(32)4)35(44)41(26-18-37-38(3)20-26)25-10-12-27(42)13-11-25/h6-13,15-18,20-21,42H,14,19H2,1-5H3/t21-/m1/s1
InChIKeyOFTJHPLHOBPEIK-OAQYLSRUSA-N
MW607.69 g/mol
LogP6.15
Rot. Bonds6

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

5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 112500276) has the molecular formula C35H34FN5O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
PubChem CID112500276
Molecular FormulaC35H34FN5O4
Molecular Weight607.69 g/mol
Exact Mass607.26
IUPAC Name5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F
InChIInChI=1S/C35H34FN5O4/c1-21-14-23-8-6-7-9-24(23)19-40(21)34(43)30-17-33(45-5)31(36)15-29(30)32-16-28(22(2)39(32)4)35(44)41(26-18-37-38(3)20-26)25-10-12-27(42)13-11-25/h6-13,15-18,20-21,42H,14,19H2,1-5H3/t21-/m1/s1
InChIKeyOFTJHPLHOBPEIK-OAQYLSRUSA-N
XLogP6.15
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 112500276) is 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)cc1F.
What is the InChIKey of 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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 OFTJHPLHOBPEIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H34FN5O4/c1-21-14-23-8-6-7-9-24(23)19-40(21)34(43)30-17-33(45-5)31(36)15-29(30)32-16-28(22(2)39(32)4)35(44)41(26-18-37-38(3)20-26)25-10-12-27(42)13-11-25/h6-13,15-18,20-21,42H,14,19H2,1-5H3/t21-/m1/s1.
What are the key properties of 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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 607.69 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-methoxy-2-[(3R)-3-methyl-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 112500276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).