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

C21H22FN7O2 — CID 89473523

IUPAC1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H22FN7O2/c22-18-12-15(3-8-25-18)26-20-17(19(24)30)14-29(27-20)21(4-7-23)5-9-28(10-6-21)13-16-2-1-11-31-16/h1-3,8,11-12,14H,4-6,9-10,13H2,(H2,24,30)(H,25,26,27)
InChIKeyANCLYIWHTJQVEU-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.76
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473523) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473523
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H22FN7O2/c22-18-12-15(3-8-25-18)26-20-17(19(24)30)14-29(27-20)21(4-7-23)5-9-28(10-6-21)13-16-2-1-11-31-16/h1-3,8,11-12,14H,4-6,9-10,13H2,(H2,24,30)(H,25,26,27)
InChIKeyANCLYIWHTJQVEU-UHFFFAOYSA-N
XLogP2.76
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473523) is 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)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(Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is ANCLYIWHTJQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-18-12-15(3-8-25-18)26-20-17(19(24)30)14-29(27-20)21(4-7-23)5-9-28(10-6-21)13-16-2-1-11-31-16/h1-3,8,11-12,14H,4-6,9-10,13H2,(H2,24,30)(H,25,26,27).
What are the key properties of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).