(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C27H33F2N3O2 — CID 11419996

IUPAC(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCc1ccc(F)c(C2=C[C@@](CO)(c3ccccc3)N(C(=O)N(C)C3CCN(C)CC(F)C3)C2)c1
InChIInChI=1S/C27H33F2N3O2/c1-19-9-10-25(29)24(13-19)20-15-27(18-33,21-7-5-4-6-8-21)32(16-20)26(34)31(3)23-11-12-30(2)17-22(28)14-23/h4-10,13,15,22-23,33H,11-12,14,16-18H2,1-3H3/t22?,23?,27-/m1/s1
InChIKeyVMBDRKGZLMSKIJ-IJQWPOMLSA-N
MW469.58 g/mol
LogP4.21
Rot. Bonds4

About (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11419996) has the molecular formula C27H33F2N3O2 and a molecular weight of 469.58 g/mol. Its IUPAC name is (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID11419996
Molecular FormulaC27H33F2N3O2
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCc1ccc(F)c(C2=C[C@@](CO)(c3ccccc3)N(C(=O)N(C)C3CCN(C)CC(F)C3)C2)c1
InChIInChI=1S/C27H33F2N3O2/c1-19-9-10-25(29)24(13-19)20-15-27(18-33,21-7-5-4-6-8-21)32(16-20)26(34)31(3)23-11-12-30(2)17-22(28)14-23/h4-10,13,15,22-23,33H,11-12,14,16-18H2,1-3H3/t22?,23?,27-/m1/s1
InChIKeyVMBDRKGZLMSKIJ-IJQWPOMLSA-N
XLogP4.21
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-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 (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11419996) is (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is Cc1ccc(F)c(C2=C[C@@](CO)(c3ccccc3)N(C(=O)N(C)C3CCN(C)CC(F)C3)C2)c1.
What is the InChIKey of (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is VMBDRKGZLMSKIJ-IJQWPOMLSA-N. The full InChI is InChI=1S/C27H33F2N3O2/c1-19-9-10-25(29)24(13-19)20-15-27(18-33,21-7-5-4-6-8-21)32(16-20)26(34)31(3)23-11-12-30(2)17-22(28)14-23/h4-10,13,15,22-23,33H,11-12,14,16-18H2,1-3H3/t22?,23?,27-/m1/s1.
What are the key properties of (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(6-fluoro-1-methylazepan-4-yl)-3-(2-fluoro-5-methylphenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11419996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).