4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile

C30H31FN6O — CID 171517305

IUPAC4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile
SMILESCOc1cccc(F)c1-c1cc(-c2cnn(-c3cccc(N(C)CC4CCC(C)N4C)n3)c2)ccc1C#N
InChIInChI=1S/C30H31FN6O/c1-20-11-14-24(36(20)3)19-35(2)28-9-6-10-29(34-28)37-18-23(17-33-37)21-12-13-22(16-32)25(15-21)30-26(31)7-5-8-27(30)38-4/h5-10,12-13,15,17-18,20,24H,11,14,19H2,1-4H3
InChIKeyJYRQWMUWSIAMIC-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.54
Rot. Bonds7

About 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile

4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile (PubChem CID 171517305) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile
PubChem CID171517305
Molecular FormulaC30H31FN6O
Molecular Weight510.62 g/mol
Exact Mass510.25
IUPAC Name4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile
SMILESCOc1cccc(F)c1-c1cc(-c2cnn(-c3cccc(N(C)CC4CCC(C)N4C)n3)c2)ccc1C#N
InChIInChI=1S/C30H31FN6O/c1-20-11-14-24(36(20)3)19-35(2)28-9-6-10-29(34-28)37-18-23(17-33-37)21-12-13-22(16-32)25(15-21)30-26(31)7-5-8-27(30)38-4/h5-10,12-13,15,17-18,20,24H,11,14,19H2,1-4H3
InChIKeyJYRQWMUWSIAMIC-UHFFFAOYSA-N
XLogP5.54
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-cyclopropyl-2-[[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]oxy]ethanamine
CID 171517345
(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
CID 171517422
2-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 171517471
6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 171517285
2-(2-methoxy-6-methylphenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517360
6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 172626659
2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile
CID 175365739
3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
CID 160739408
1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid
CID 86298765
[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-iodophosphane
CID 171517474
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
2-(2,6-difluorophenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517462

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile (CID 171517305) is 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile is COc1cccc(F)c1-c1cc(-c2cnn(-c3cccc(N(C)CC4CCC(C)N4C)n3)c2)ccc1C#N.
What is the InChIKey of 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile?
The InChIKey is JYRQWMUWSIAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-20-11-14-24(36(20)3)19-35(2)28-9-6-10-29(34-28)37-18-23(17-33-37)21-12-13-22(16-32)25(15-21)30-26(31)7-5-8-27(30)38-4/h5-10,12-13,15,17-18,20,24H,11,14,19H2,1-4H3.
What are the key properties of 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile?
4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile has a molecular weight of 510.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile is sourced from PubChem (CID 171517305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).