5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide

C22H20F3N7O2 — CID 74222511

IUPAC5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/m1/s1
InChIKeyLNMYMSAHQVYVMW-CQSZACIVSA-N
MW471.44 g/mol
LogP3.56
Rot. Bonds5

About 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (PubChem CID 74222511) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
PubChem CID74222511
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/m1/s1
InChIKeyLNMYMSAHQVYVMW-CQSZACIVSA-N
XLogP3.56
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.56
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-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (CID 74222511) is 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is LNMYMSAHQVYVMW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/m1/s1.
What are the key properties of 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 74222511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).