1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide

C21H22FN9O2 — CID 166883091

IUPAC1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC=O)n2)CCN(Cc2ccc(-n3nccn3)cc2)CC1F
InChIInChI=1S/C21H22FN9O2/c22-18-13-29(11-15-1-3-16(4-2-15)31-26-8-9-27-31)10-6-21(18,5-7-23)30-12-17(19(24)33)20(28-30)25-14-32/h1-4,8-9,12,14,18H,5-6,10-11,13H2,(H2,24,33)(H,25,28,32)
InChIKeyKSUOGCISABJHTB-UHFFFAOYSA-N
MW451.47 g/mol
LogP0.98
Rot. Bonds8

About 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide

1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide (PubChem CID 166883091) has the molecular formula C21H22FN9O2 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide
PubChem CID166883091
Molecular FormulaC21H22FN9O2
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Name1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC=O)n2)CCN(Cc2ccc(-n3nccn3)cc2)CC1F
InChIInChI=1S/C21H22FN9O2/c22-18-13-29(11-15-1-3-16(4-2-15)31-26-8-9-27-31)10-6-21(18,5-7-23)30-12-17(19(24)33)20(28-30)25-14-32/h1-4,8-9,12,14,18H,5-6,10-11,13H2,(H2,24,33)(H,25,28,32)
InChIKeyKSUOGCISABJHTB-UHFFFAOYSA-N
XLogP0.98
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide
CID 166883035
1-[4-(cyanomethyl)-3-fluoro-1-[[4-(5-methylfuran-2-yl)phenyl]methyl]piperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
CID 166883214
1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
CID 166883001
methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(1,5-dihydrotriazol-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
CID 166883215
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159252671
1-[(3S,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159252672
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
CID 166883323
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
1-[1-(cyanomethyl)-4-(4-ethynylanilino)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[4-(furan-2-yl)anilino]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[[3-hydroxy-4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(1,3-oxazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
CID 159582980
1-[4-(cyanomethyl)-1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462510
1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide (CID 166883091) is 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(NC=O)n2)CCN(Cc2ccc(-n3nccn3)cc2)CC1F.
What is the InChIKey of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide?
The InChIKey is KSUOGCISABJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O2/c22-18-13-29(11-15-1-3-16(4-2-15)31-26-8-9-27-31)10-6-21(18,5-7-23)30-12-17(19(24)33)20(28-30)25-14-32/h1-4,8-9,12,14,18H,5-6,10-11,13H2,(H2,24,33)(H,25,28,32).
What are the key properties of 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide?
1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide is sourced from PubChem (CID 166883091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).