1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H21F2N7O — CID 71538484

IUPAC1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(F)nc2)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-1-3-16(4-2-15)28-21-18(20(26)32)14-31(29-21)22(7-10-25)8-11-30(12-9-22)17-5-6-19(24)27-13-17/h1-6,13-14H,7-9,11-12H2,(H2,26,32)(H,28,29)
InChIKeyYZAGYRRAHHADSJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71538484) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71538484
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(F)nc2)CC1
InChIInChI=1S/C22H21F2N7O/c23-15-1-3-16(4-2-15)28-21-18(20(26)32)14-31(29-21)22(7-10-25)8-11-30(12-9-22)17-5-6-19(24)27-13-17/h1-6,13-14H,7-9,11-12H2,(H2,26,32)(H,28,29)
InChIKeyYZAGYRRAHHADSJ-UHFFFAOYSA-N
XLogP3.31
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-cyano-3-[[5-fluoro-1-(2-methylpropyl)indazol-3-yl]amino]pyridine-4-carboxamide
CID 90216982
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89470690
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
8-[4-(2-piperidin-1-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137174995
(11R,15S)-5-anilino-8-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11989102
3-amino-N-[5-[(3S)-3-aminopiperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
CID 53482432
3-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
CID 53482435
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)pyridin-3-yl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71506864
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534525
1-[4-(Cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534526
1-[4-(Cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534527

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71538484) is 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(F)nc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is YZAGYRRAHHADSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-15-1-3-16(4-2-15)28-21-18(20(26)32)14-31(29-21)22(7-10-25)8-11-30(12-9-22)17-5-6-19(24)27-13-17/h1-6,13-14H,7-9,11-12H2,(H2,26,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(6-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).