5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile

C25H26FN5O2 — CID 147587388

IUPAC5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)Cc2cnc(N3CCC(CCO)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O2/c1-17-23(16-29-31(17)22-4-2-21(26)3-5-22)24(33)13-19-12-20(14-27)25(28-15-19)30-9-6-18(7-10-30)8-11-32/h2-5,12,15-16,18,32H,6-11,13H2,1H3
InChIKeyFXPPMVUSVVWBEM-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.61
Rot. Bonds7

About 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile

5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 147587388) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID147587388
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)Cc2cnc(N3CCC(CCO)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O2/c1-17-23(16-29-31(17)22-4-2-21(26)3-5-22)24(33)13-19-12-20(14-27)25(28-15-19)30-9-6-18(7-10-30)8-11-32/h2-5,12,15-16,18,32H,6-11,13H2,1H3
InChIKeyFXPPMVUSVVWBEM-UHFFFAOYSA-N
XLogP3.61
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate
CID 158287290
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
CID 158648561
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[6-(4-hydroxypiperidin-1-yl)-5-methyl-3-pyridinyl]ethanone
CID 161108149
2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 146729022
4-ethenyl-1-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-hydroxycyclohexane-1-carbonitrile
CID 149373337
1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one
CID 149300155
2-[3-cyano-N-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-(4-hydroxypiperidin-1-yl)anilino]acetic acid
CID 21018331
N-(cyanomethyl)-N-cyclopropyl-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47795680
[1-[3-[4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]piperazin-1-yl]pyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
CID 66602074
4-hydroxy-1-[5-[2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohexane-1-carbonitrile
CID 147667841
N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 21018359
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 147587388) is 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile is Cc1c(C(=O)Cc2cnc(N3CCC(CCO)CC3)c(C#N)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is FXPPMVUSVVWBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-17-23(16-29-31(17)22-4-2-21(26)3-5-22)24(33)13-19-12-20(14-27)25(28-15-19)30-9-6-18(7-10-30)8-11-32/h2-5,12,15-16,18,32H,6-11,13H2,1H3.
What are the key properties of 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile?
5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 447.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 147587388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).