2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile

C23H22F2N4 — CID 138489455

IUPAC2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)n(-c2ccc(N3CCCC(C)C3)cc2F)n1
InChIInChI=1S/C23H22F2N4/c1-15-4-3-9-28(14-15)19-7-8-22(21(25)12-19)29-23(10-16(2)27-29)17-5-6-18(13-26)20(24)11-17/h5-8,10-12,15H,3-4,9,14H2,1-2H3
InChIKeyRTGKLRSIVXZXTJ-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.23
Rot. Bonds3

About 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile

2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile (PubChem CID 138489455) has the molecular formula C23H22F2N4 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile
PubChem CID138489455
Molecular FormulaC23H22F2N4
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)n(-c2ccc(N3CCCC(C)C3)cc2F)n1
InChIInChI=1S/C23H22F2N4/c1-15-4-3-9-28(14-15)19-7-8-22(21(25)12-19)29-23(10-16(2)27-29)17-5-6-18(13-26)20(24)11-17/h5-8,10-12,15H,3-4,9,14H2,1-2H3
InChIKeyRTGKLRSIVXZXTJ-UHFFFAOYSA-N
XLogP5.23
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 142544585
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 138489305
2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
CID 171037824
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
CID 142544607
1-(2-fluoro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole
CID 168515049
4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665635
4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698672
4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 155026327
2-fluoro-4-(2-methylpyrrolidin-1-yl)benzonitrile
CID 115367210
4-[7-(3-aminopiperidin-1-yl)-3-[4-(3-ethoxypyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 175158250

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile (CID 138489455) is 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)n(-c2ccc(N3CCCC(C)C3)cc2F)n1.
What is the InChIKey of 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile?
The InChIKey is RTGKLRSIVXZXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4/c1-15-4-3-9-28(14-15)19-7-8-22(21(25)12-19)29-23(10-16(2)27-29)17-5-6-18(13-26)20(24)11-17/h5-8,10-12,15H,3-4,9,14H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile?
2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile has a molecular weight of 392.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 138489455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).