5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide

C23H21F3N6O3 — CID 90136388

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(OC(F)(F)F)cc4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)35-17-8-6-16(7-9-17)34-18-5-1-3-14(11-18)20-19(22(29)33)21(28)32(30-20)15-4-2-10-31(12-15)13-27/h1,3,5-9,11,15H,2,4,10,12,28H2,(H2,29,33)
InChIKeySUIRPKBRRBJRET-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.04
Rot. Bonds6

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

5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide (PubChem CID 90136388) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide
PubChem CID90136388
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3cccc(Oc4ccc(OC(F)(F)F)cc4)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)35-17-8-6-16(7-9-17)34-18-5-1-3-14(11-18)20-19(22(29)33)21(28)32(30-20)15-4-2-10-31(12-15)13-27/h1,3,5-9,11,15H,2,4,10,12,28H2,(H2,29,33)
InChIKeySUIRPKBRRBJRET-UHFFFAOYSA-N
XLogP4.04
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.04
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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Related Compounds

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222427
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
CID 74222426
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
5-Amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 145704691
(R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-((6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)-1H-pyrazole-4-carboxamide
CID 74222511
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 74222513
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 74222599

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide (CID 90136388) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide is N#CN1CCCC(n2nc(-c3cccc(Oc4ccc(OC(F)(F)F)cc4)c3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is SUIRPKBRRBJRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)35-17-8-6-16(7-9-17)34-18-5-1-3-14(11-18)20-19(22(29)33)21(28)32(30-20)15-4-2-10-31(12-15)13-27/h1,3,5-9,11,15H,2,4,10,12,28H2,(H2,29,33).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).