2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile

C32H31FN6O3 — CID 164830142

IUPAC2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)cc1F
InChIInChI=1S/C32H31FN6O3/c33-28-17-22(5-6-23(28)20-34)21-42-25-7-8-29-26(18-25)27(31(40)37-12-2-1-3-13-37)19-30(36-29)32(41)38-15-9-24(10-16-38)39-14-4-11-35-39/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,21H2
InChIKeyGLIVKOYHRAZXMM-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.12
Rot. Bonds6

About 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile

2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile (PubChem CID 164830142) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
PubChem CID164830142
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Name2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)cc1F
InChIInChI=1S/C32H31FN6O3/c33-28-17-22(5-6-23(28)20-34)21-42-25-7-8-29-26(18-25)27(31(40)37-12-2-1-3-13-37)19-30(36-29)32(41)38-15-9-24(10-16-38)39-14-4-11-35-39/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,21H2
InChIKeyGLIVKOYHRAZXMM-UHFFFAOYSA-N
XLogP5.12
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile (CID 164830142) is 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)cc1F.
What is the InChIKey of 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The InChIKey is GLIVKOYHRAZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c33-28-17-22(5-6-23(28)20-34)21-42-25-7-8-29-26(18-25)27(31(40)37-12-2-1-3-13-37)19-30(36-29)32(41)38-15-9-24(10-16-38)39-14-4-11-35-39/h4-8,11,14,17-19,24H,1-3,9-10,12-13,15-16,21H2.
What are the key properties of 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile has a molecular weight of 566.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 164830142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).