N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide

C35H41F2N5O3 — CID 10054570

IUPACN-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)C(=O)C2)c(-c2ccc(F)cc2)nc2ccc(F)cc12)C1CCCCC1
InChIInChI=1S/C35H41F2N5O3/c1-23(24-7-3-2-4-8-24)38-35(45)33-28-19-27(37)13-14-30(28)39-34(25-9-11-26(36)12-10-25)29(33)20-40-17-18-42(31(43)21-40)22-32(44)41-15-5-6-16-41/h9-14,19,23-24H,2-8,15-18,20-22H2,1H3,(H,38,45)/t23-/m0/s1
InChIKeyIPKCRZHCYWQUPY-QHCPKHFHSA-N
MW617.74 g/mol
LogP5.15
Rot. Bonds8

About N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide (PubChem CID 10054570) has the molecular formula C35H41F2N5O3 and a molecular weight of 617.74 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
PubChem CID10054570
Molecular FormulaC35H41F2N5O3
Molecular Weight617.74 g/mol
Exact Mass617.32
IUPAC NameN-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)C(=O)C2)c(-c2ccc(F)cc2)nc2ccc(F)cc12)C1CCCCC1
InChIInChI=1S/C35H41F2N5O3/c1-23(24-7-3-2-4-8-24)38-35(45)33-28-19-27(37)13-14-30(28)39-34(25-9-11-26(36)12-10-25)29(33)20-40-17-18-42(31(43)21-40)22-32(44)41-15-5-6-16-41/h9-14,19,23-24H,2-8,15-18,20-22H2,1H3,(H,38,45)/t23-/m0/s1
InChIKeyIPKCRZHCYWQUPY-QHCPKHFHSA-N
XLogP5.15
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-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-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide (CID 10054570) is N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)C(=O)C2)c(-c2ccc(F)cc2)nc2ccc(F)cc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The InChIKey is IPKCRZHCYWQUPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H41F2N5O3/c1-23(24-7-3-2-4-8-24)38-35(45)33-28-19-27(37)13-14-30(28)39-34(25-9-11-26(36)12-10-25)29(33)20-40-17-18-42(31(43)21-40)22-32(44)41-15-5-6-16-41/h9-14,19,23-24H,2-8,15-18,20-22H2,1H3,(H,38,45)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide has a molecular weight of 617.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-6-fluoro-2-(4-fluorophenyl)-3-[[3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 10054570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).