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

C23H22F2N6O — CID 90118712

IUPAC5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3ccc(Cc4ccc(F)c(F)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H22F2N6O/c24-18-8-5-15(11-19(18)25)10-14-3-6-16(7-4-14)21-20(23(28)32)22(27)31(29-21)17-2-1-9-30(12-17)13-26/h3-8,11,17H,1-2,9-10,12,27H2,(H2,28,32)
InChIKeyVDBOXQIBFBZBCM-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.22
Rot. Bonds5

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

5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 90118712) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide
PubChem CID90118712
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide
SMILESN#CN1CCCC(n2nc(-c3ccc(Cc4ccc(F)c(F)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H22F2N6O/c24-18-8-5-15(11-19(18)25)10-14-3-6-16(7-4-14)21-20(23(28)32)22(27)31(29-21)17-2-1-9-30(12-17)13-26/h3-8,11,17H,1-2,9-10,12,27H2,(H2,28,32)
InChIKeyVDBOXQIBFBZBCM-UHFFFAOYSA-N
XLogP3.22
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide (CID 90118712) is 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide is N#CN1CCCC(n2nc(-c3ccc(Cc4ccc(F)c(F)c4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is VDBOXQIBFBZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c24-18-8-5-15(11-19(18)25)10-14-3-6-16(7-4-14)21-20(23(28)32)22(27)31(29-21)17-2-1-9-30(12-17)13-26/h3-8,11,17H,1-2,9-10,12,27H2,(H2,28,32).
What are the key properties of 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90118712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).