1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C25H30FN5O2 — CID 142581216

IUPAC1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C25H30FN5O2/c1-17(2)23(32)30-10-12-31(13-11-30)24(33)20-15-28-21-5-4-18(26)14-19(21)22(20)29-8-6-25(3,16-27)7-9-29/h4-5,14-15,17H,6-13H2,1-3H3
InChIKeyAQUFTNLJKRXRSQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.44
Rot. Bonds3

About 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581216) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581216
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C25H30FN5O2/c1-17(2)23(32)30-10-12-31(13-11-30)24(33)20-15-28-21-5-4-18(26)14-19(21)22(20)29-8-6-25(3,16-27)7-9-29/h4-5,14-15,17H,6-13H2,1-3H3
InChIKeyAQUFTNLJKRXRSQ-UHFFFAOYSA-N
XLogP3.44
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
CID 137628670
CID 137628670
4-Phenyl-quinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11248796
2-(3,4-difluorophenyl)-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53492821
2-phenyl-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494400
4-(4-Benzylpiperazine-1-carbonyl)-2-(pyridin-4-yl)quinoline
CID 4261993
N-(2-(Dimethylamino)ethyl)-2-(4-pyridinyl)-8-quinolinecarboxamide
CID 358077
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-nicotinamide
CID 10457336
6-(4-fluorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]pyridine-3-carboxamide
CID 18436123
4-(2,4-Difluorophenylamino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571105
4-(2,4-Difluorophenylamino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571147

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581216) is 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1.
What is the InChIKey of 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is AQUFTNLJKRXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-17(2)23(32)30-10-12-31(13-11-30)24(33)20-15-28-21-5-4-18(26)14-19(21)22(20)29-8-6-25(3,16-27)7-9-29/h4-5,14-15,17H,6-13H2,1-3H3.
What are the key properties of 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).