5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

C22H20F2N6O2 — CID 90136281

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)c(F)c4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H20F2N6O2/c23-17-7-6-16(10-18(17)24)32-15-5-1-3-13(9-15)20-19(22(27)31)21(26)30(28-20)14-4-2-8-29(11-14)12-25/h1,3,5-7,9-10,14H,2,4,8,11,26H2,(H2,27,31)
InChIKeyPOUMUQQCDJUHCW-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.42
Rot. Bonds5

About 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 90136281) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID90136281
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)c(F)c4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H20F2N6O2/c23-17-7-6-16(10-18(17)24)32-15-5-1-3-13(9-15)20-19(22(27)31)21(26)30(28-20)14-4-2-8-29(11-14)12-25/h1,3,5-7,9-10,14H,2,4,8,11,26H2,(H2,27,31)
InChIKeyPOUMUQQCDJUHCW-UHFFFAOYSA-N
XLogP3.42
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (CID 90136281) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is N#CN1CCCC(n2nc(-c3cccc(Oc4ccc(F)c(F)c4)c3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is POUMUQQCDJUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-17-7-6-16(10-18(17)24)32-15-5-1-3-13(9-15)20-19(22(27)31)21(26)30(28-20)14-4-2-8-29(11-14)12-25/h1,3,5-7,9-10,14H,2,4,8,11,26H2,(H2,27,31).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).