5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide

C21H19ClFN7O2 — CID 74222509

IUPAC5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H19ClFN7O2/c22-13-8-16(23)21(27-9-13)32-15-5-3-12(4-6-15)18-17(20(26)31)19(25)30(28-18)14-2-1-7-29(10-14)11-24/h3-6,8-9,14H,1-2,7,10,25H2,(H2,26,31)/t14-/m1/s1
InChIKeyJJICHOVZOJORFF-CQSZACIVSA-N
MW455.88 g/mol
LogP3.33
Rot. Bonds5

About 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 74222509) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID74222509
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H19ClFN7O2/c22-13-8-16(23)21(27-9-13)32-15-5-3-12(4-6-15)18-17(20(26)31)19(25)30(28-18)14-2-1-7-29(10-14)11-24/h3-6,8-9,14H,1-2,7,10,25H2,(H2,26,31)/t14-/m1/s1
InChIKeyJJICHOVZOJORFF-CQSZACIVSA-N
XLogP3.33
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide (CID 74222509) is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide is N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is JJICHOVZOJORFF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c22-13-8-16(23)21(27-9-13)32-15-5-3-12(4-6-15)18-17(20(26)31)19(25)30(28-18)14-2-1-7-29(10-14)11-24/h3-6,8-9,14H,1-2,7,10,25H2,(H2,26,31)/t14-/m1/s1.
What are the key properties of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 74222509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).