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

C23H23ClFN7O — CID 90331535

IUPAC1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C23H23ClFN7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
InChIKeyAOCDVHPSGKUDFR-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.82
Rot. Bonds7

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

1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90331535) has the molecular formula C23H23ClFN7O and a molecular weight of 467.94 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90331535
Molecular FormulaC23H23ClFN7O
Molecular Weight467.94 g/mol
Exact Mass467.16
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C23H23ClFN7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
InChIKeyAOCDVHPSGKUDFR-UHFFFAOYSA-N
XLogP3.82
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
2-[1-(3-chloro-4-cyanophenyl)pyrazol-3-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 168277679
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
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
1-[4-(Cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535410
tert-Butyl 4-{4-carbamoyl-3-[(2-fluoropyridin-4-yl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536249
1-[4-(Cyanomethyl)-1-(5-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537366
1-[4-(Cyanomethyl)-1-[5-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537647
1-[4-(Cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537942

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90331535) is 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)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(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is AOCDVHPSGKUDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).