4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile

C31H28ClF2N5O — CID 69475955

IUPAC4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3c(F)cc4c(=O)ccn(-c5ccc(CN6CCCC6)cc5F)c4c3Cl)CC2)cc1
InChIInChI=1S/C31H28ClF2N5O/c32-29-30-24(18-26(34)31(29)38-15-13-37(14-16-38)23-6-3-21(19-35)4-7-23)28(40)9-12-39(30)27-8-5-22(17-25(27)33)20-36-10-1-2-11-36/h3-9,12,17-18H,1-2,10-11,13-16,20H2
InChIKeyKXCCLFDMHOMPJW-UHFFFAOYSA-N
MW560.05 g/mol
LogP5.72
Rot. Bonds5

About 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile

4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile (PubChem CID 69475955) has the molecular formula C31H28ClF2N5O and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile
PubChem CID69475955
Molecular FormulaC31H28ClF2N5O
Molecular Weight560.05 g/mol
Exact Mass559.20
IUPAC Name4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3c(F)cc4c(=O)ccn(-c5ccc(CN6CCCC6)cc5F)c4c3Cl)CC2)cc1
InChIInChI=1S/C31H28ClF2N5O/c32-29-30-24(18-26(34)31(29)38-15-13-37(14-16-38)23-6-3-21(19-35)4-7-23)28(40)9-12-39(30)27-8-5-22(17-25(27)33)20-36-10-1-2-11-36/h3-9,12,17-18H,1-2,10-11,13-16,20H2
InChIKeyKXCCLFDMHOMPJW-UHFFFAOYSA-N
XLogP5.72
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-7-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11664417
6-fluoro-8-methoxy-7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-one
CID 69475727
8-chloro-7-[4-(2-cyanophenyl)piperazin-1-yl]-6-fluoro-1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11642889
8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 143120969
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 58967215
8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695795
4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
CID 146221543
(2,2,2-trifluoroacetyl) 8-chloro-6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]quinoline-3-carboxylate
CID 87849255
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11671759
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-4-oxoquinoline-3-carboxylic acid
CID 11657385
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile (CID 69475955) is 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3c(F)cc4c(=O)ccn(-c5ccc(CN6CCCC6)cc5F)c4c3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile?
The InChIKey is KXCCLFDMHOMPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N5O/c32-29-30-24(18-26(34)31(29)38-15-13-37(14-16-38)23-6-3-21(19-35)4-7-23)28(40)9-12-39(30)27-8-5-22(17-25(27)33)20-36-10-1-2-11-36/h3-9,12,17-18H,1-2,10-11,13-16,20H2.
What are the key properties of 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile?
4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile has a molecular weight of 560.05 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinolin-7-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 69475955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).