1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H21F2N7O — CID 90342953

IUPAC1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2ccc(F)cn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21F2N7O/c23-15-1-4-17(5-2-15)28-22-19(21(26)32)12-31(29-22)20-13-30(8-7-14(20)9-25)11-18-6-3-16(24)10-27-18/h1-6,10,12,14,20H,7-8,11,13H2,(H2,26,32)(H,28,29)/t14-,20+/m0/s1
InChIKeyRGRZNTYHEWOFMA-VBKZILBWSA-N
MW437.45 g/mol
LogP2.99
Rot. Bonds6

About 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90342953) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90342953
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2ccc(F)cn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21F2N7O/c23-15-1-4-17(5-2-15)28-22-19(21(26)32)12-31(29-22)20-13-30(8-7-14(20)9-25)11-18-6-3-16(24)10-27-18/h1-6,10,12,14,20H,7-8,11,13H2,(H2,26,32)(H,28,29)/t14-,20+/m0/s1
InChIKeyRGRZNTYHEWOFMA-VBKZILBWSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90342953) is 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CCN(Cc2ccc(F)cn2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is RGRZNTYHEWOFMA-VBKZILBWSA-N. The full InChI is InChI=1S/C22H21F2N7O/c23-15-1-4-17(5-2-15)28-22-19(21(26)32)12-31(29-22)20-13-30(8-7-14(20)9-25)11-18-6-3-16(24)10-27-18/h1-6,10,12,14,20H,7-8,11,13H2,(H2,26,32)(H,28,29)/t14-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-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-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90342953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).