2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

C21H23F3N6O2 — CID 167058887

IUPAC2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cncc(C(F)(F)F)c3)cc2)c(C(N)O)c1N
InChIInChI=1S/C21H23F3N6O2/c1-11(2)30-19(25)17(20(26)32)18(29-30)13-5-3-12(4-6-13)7-16(31)28-15-8-14(9-27-10-15)21(22,23)24/h3-6,8-11,20,32H,7,25-26H2,1-2H3,(H,28,31)
InChIKeyNBZKAKHUVCOTFE-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.26
Rot. Bonds6

About 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 167058887) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID167058887
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cncc(C(F)(F)F)c3)cc2)c(C(N)O)c1N
InChIInChI=1S/C21H23F3N6O2/c1-11(2)30-19(25)17(20(26)32)18(29-30)13-5-3-12(4-6-13)7-16(31)28-15-8-14(9-27-10-15)21(22,23)24/h3-6,8-11,20,32H,7,25-26H2,1-2H3,(H,28,31)
InChIKeyNBZKAKHUVCOTFE-UHFFFAOYSA-N
XLogP3.26
TPSA132.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 165091400
2-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423336
2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
CID 167058923
2-[6-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-N-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]acetamide
CID 167058900
5-amino-3-[4-[2-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 165076569
2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide
CID 166820677
5-amino-3-[4-[2-oxo-2-[[3-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]ethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 164765656
2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423415
5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 167059300
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196
N-[3-(2,6-dimethyl-4-pyridinyl)-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 178014246
5-amino-3-[4-[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 163291915

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 167058887) is 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cncc(C(F)(F)F)c3)cc2)c(C(N)O)c1N.
What is the InChIKey of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is NBZKAKHUVCOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-11(2)30-19(25)17(20(26)32)18(29-30)13-5-3-12(4-6-13)7-16(31)28-15-8-14(9-27-10-15)21(22,23)24/h3-6,8-11,20,32H,7,25-26H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 448.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 167058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).