1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C21H24FN9O — CID 89462248

IUPAC1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1cnc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)[nH]1
InChIInChI=1S/C21H24FN9O/c1-14-11-26-18(27-14)13-30-8-4-21(3-6-23,5-9-30)31-12-16(19(24)32)20(29-31)28-15-2-7-25-17(22)10-15/h2,7,10-12H,3-5,8-9,13H2,1H3,(H2,24,32)(H,26,27)(H,25,28,29)
InChIKeyHLLWNGWAKCYZKY-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.20
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462248) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462248
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1cnc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)[nH]1
InChIInChI=1S/C21H24FN9O/c1-14-11-26-18(27-14)13-30-8-4-21(3-6-23,5-9-30)31-12-16(19(24)32)20(29-31)28-15-2-7-25-17(22)10-15/h2,7,10-12H,3-5,8-9,13H2,1H3,(H2,24,32)(H,26,27)(H,25,28,29)
InChIKeyHLLWNGWAKCYZKY-UHFFFAOYSA-N
XLogP2.20
TPSA141.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462248) is 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is Cc1cnc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)[nH]1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is HLLWNGWAKCYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN9O/c1-14-11-26-18(27-14)13-30-8-4-21(3-6-23,5-9-30)31-12-16(19(24)32)20(29-31)28-15-2-7-25-17(22)10-15/h2,7,10-12H,3-5,8-9,13H2,1H3,(H2,24,32)(H,26,27)(H,25,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).