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

C21H20ClN7O2 — CID 90136282

IUPAC5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/m1/s1
InChIKeyHECPFMSMYZURCE-OAHLLOKOSA-N
MW437.89 g/mol
LogP3.19
Rot. Bonds5

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

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90136282) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90136282
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/m1/s1
InChIKeyHECPFMSMYZURCE-OAHLLOKOSA-N
XLogP3.19
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.19
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-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide (CID 90136282) is 5-amino-3-[4-[(5-chloro-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-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide is N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is HECPFMSMYZURCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/m1/s1.
What are the key properties of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.19, 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-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).