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

C22H23FN8O — CID 89473722

IUPAC1-[4-(cyanomethyl)-1-(pyridin-3-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(Cc2cccnc2)CC1
InChIInChI=1S/C22H23FN8O/c23-19-12-17(3-9-27-19)28-21-18(20(25)32)15-31(29-21)22(4-7-24)5-10-30(11-6-22)14-16-2-1-8-26-13-16/h1-3,8-9,12-13,15H,4-6,10-11,14H2,(H2,25,32)(H,27,28,29)
InChIKeyUYOSVQOOBXCODU-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.56
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473722) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473722
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[4-(cyanomethyl)-1-(pyridin-3-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(Cc2cccnc2)CC1
InChIInChI=1S/C22H23FN8O/c23-19-12-17(3-9-27-19)28-21-18(20(25)32)15-31(29-21)22(4-7-24)5-10-30(11-6-22)14-16-2-1-8-26-13-16/h1-3,8-9,12-13,15H,4-6,10-11,14H2,(H2,25,32)(H,27,28,29)
InChIKeyUYOSVQOOBXCODU-UHFFFAOYSA-N
XLogP2.56
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.56
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-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473722) is 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(pyridin-3-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(Cc2cccnc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is UYOSVQOOBXCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-19-12-17(3-9-27-19)28-21-18(20(25)32)15-31(29-21)22(4-7-24)5-10-30(11-6-22)14-16-2-1-8-26-13-16/h1-3,8-9,12-13,15H,4-6,10-11,14H2,(H2,25,32)(H,27,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.56, 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-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).