3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C24H24F2N6O — CID 89462078

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C24H24F2N6O/c25-20-7-4-8-21(26)18(20)15-31-13-10-24(9-12-27,11-14-31)32-16-19(22(28)33)23(30-32)29-17-5-2-1-3-6-17/h1-8,16H,9-11,13-15H2,(H2,28,33)(H,29,30)
InChIKeyQBEOFNKSGNGWFV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.91
Rot. Bonds7

About 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462078) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462078
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C24H24F2N6O/c25-20-7-4-8-21(26)18(20)15-31-13-10-24(9-12-27,11-14-31)32-16-19(22(28)33)23(30-32)29-17-5-2-1-3-6-17/h1-8,16H,9-11,13-15H2,(H2,28,33)(H,29,30)
InChIKeyQBEOFNKSGNGWFV-UHFFFAOYSA-N
XLogP3.91
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89462078) is 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)cccc2F)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is QBEOFNKSGNGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c25-20-7-4-8-21(26)18(20)15-31-13-10-24(9-12-27,11-14-31)32-16-19(22(28)33)23(30-32)29-17-5-2-1-3-6-17/h1-8,16H,9-11,13-15H2,(H2,28,33)(H,29,30).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).