(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C34H39F3N4O — CID 11319146

IUPAC(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCNc2ccccc2)c2ccccc2)CC(F)C1
InChIInChI=1S/C34H39F3N4O/c1-39-19-16-30(20-28(36)24-39)40(2)33(42)41-23-25(31-21-27(35)14-15-32(31)37)22-34(41,26-10-5-3-6-11-26)17-9-18-38-29-12-7-4-8-13-29/h3-8,10-15,21-22,28,30,38H,9,16-20,23-24H2,1-2H3/t28?,30?,34-/m0/s1
InChIKeyFAVWIOCCTZVTLZ-NTXFTHPOSA-N
MW576.71 g/mol
LogP6.94
Rot. Bonds8

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

(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11319146) has the molecular formula C34H39F3N4O and a molecular weight of 576.71 g/mol. Its IUPAC name is (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID11319146
Molecular FormulaC34H39F3N4O
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Name(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCNc2ccccc2)c2ccccc2)CC(F)C1
InChIInChI=1S/C34H39F3N4O/c1-39-19-16-30(20-28(36)24-39)40(2)33(42)41-23-25(31-21-27(35)14-15-32(31)37)22-34(41,26-10-5-3-6-11-26)17-9-18-38-29-12-7-4-8-13-29/h3-8,10-15,21-22,28,30,38H,9,16-20,23-24H2,1-2H3/t28?,30?,34-/m0/s1
InChIKeyFAVWIOCCTZVTLZ-NTXFTHPOSA-N
XLogP6.94
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11319146) is (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCNc2ccccc2)c2ccccc2)CC(F)C1.
What is the InChIKey of (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is FAVWIOCCTZVTLZ-NTXFTHPOSA-N. The full InChI is InChI=1S/C34H39F3N4O/c1-39-19-16-30(20-28(36)24-39)40(2)33(42)41-23-25(31-21-27(35)14-15-32(31)37)22-34(41,26-10-5-3-6-11-26)17-9-18-38-29-12-7-4-8-13-29/h3-8,10-15,21-22,28,30,38H,9,16-20,23-24H2,1-2H3/t28?,30?,34-/m0/s1.
What are the key properties of (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-anilinopropyl)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11319146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).