1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H21F2N7O — CID 90343405

IUPAC1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2cccnc2F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21F2N7O/c23-16-3-5-17(6-4-16)28-22-18(21(26)32)12-31(29-22)19-13-30(9-7-14(19)10-25)11-15-2-1-8-27-20(15)24/h1-6,8,12,14,19H,7,9,11,13H2,(H2,26,32)(H,28,29)/t14-,19+/m0/s1
InChIKeySCXIHQDBAALRDN-IFXJQAMLSA-N
MW437.45 g/mol
LogP2.99
Rot. Bonds6

About 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343405) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343405
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2cccnc2F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21F2N7O/c23-16-3-5-17(6-4-16)28-22-18(21(26)32)12-31(29-22)19-13-30(9-7-14(19)10-25)11-15-2-1-8-27-20(15)24/h1-6,8,12,14,19H,7,9,11,13H2,(H2,26,32)(H,28,29)/t14-,19+/m0/s1
InChIKeySCXIHQDBAALRDN-IFXJQAMLSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[2-(dimethylamino)-6-fluoro-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 137654900
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
N-(2,4-difluorophenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3567091
(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-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[3-(3-methylanilino)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372875
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
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343405) is 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CCN(Cc2cccnc2F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is SCXIHQDBAALRDN-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-16-3-5-17(6-4-16)28-22-18(21(26)32)12-31(29-22)19-13-30(9-7-14(19)10-25)11-15-2-1-8-27-20(15)24/h1-6,8,12,14,19H,7,9,11,13H2,(H2,26,32)(H,28,29)/t14-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).