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

C32H31FN6O3 — CID 164830152

IUPAC3-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)c(F)c1
InChIInChI=1S/C32H31FN6O3/c33-28-17-22(20-34)5-6-23(28)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
InChIKeyQWLGOMVFDMEEPH-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.12
Rot. Bonds6

About 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile

3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile (PubChem CID 164830152) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
PubChem CID164830152
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Name3-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)c(F)c1
InChIInChI=1S/C32H31FN6O3/c33-28-17-22(20-34)5-6-23(28)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
InChIKeyQWLGOMVFDMEEPH-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

Analyze 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 164830110
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-imidazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 155343644
1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 164830143
ethyl 6-[(4-chlorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carboxylate
CID 155343635
[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 166849579
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
CID 167565090
3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 164602358
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile
CID 166849576
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 53329608
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile (CID 164830152) is 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-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)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
The InChIKey is QWLGOMVFDMEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c33-28-17-22(20-34)5-6-23(28)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 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile?
3-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 3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 164830152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).