1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C24H23FN8O — CID 90332058

IUPAC1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C24H23FN8O/c25-21-13-19(5-10-29-21)30-23-20(22(28)34)16-33(31-23)24(6-9-26)7-11-32(12-8-24)15-18-4-2-1-3-17(18)14-27/h1-5,10,13,16H,6-8,11-12,15H2,(H2,28,34)(H,29,30,31)
InChIKeyPSAHSMUNVUPELO-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.04
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90332058) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90332058
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C24H23FN8O/c25-21-13-19(5-10-29-21)30-23-20(22(28)34)16-33(31-23)24(6-9-26)7-11-32(12-8-24)15-18-4-2-1-3-17(18)14-27/h1-5,10,13,16H,6-8,11-12,15H2,(H2,28,34)(H,29,30,31)
InChIKeyPSAHSMUNVUPELO-UHFFFAOYSA-N
XLogP3.04
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90332058) is 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is PSAHSMUNVUPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O/c25-21-13-19(5-10-29-21)30-23-20(22(28)34)16-33(31-23)24(6-9-26)7-11-32(12-8-24)15-18-4-2-1-3-17(18)14-27/h1-5,10,13,16H,6-8,11-12,15H2,(H2,28,34)(H,29,30,31).
What are the key properties of 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(2-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90332058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).