[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C17H18ClF3N6O — CID 129152838

IUPAC[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1CC(N(N)c2ccn[nH]2)=C(N)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H18ClF3N6O/c1-9-7-13(27(23)14-5-6-24-25-14)12(22)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8,22-23H2,1H3,(H,24,25)
InChIKeySAXZFYMYMUSRJD-UHFFFAOYSA-N
MW414.82 g/mol
LogP2.87
Rot. Bonds3

About [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129152838) has the molecular formula C17H18ClF3N6O and a molecular weight of 414.82 g/mol. Its IUPAC name is [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129152838
Molecular FormulaC17H18ClF3N6O
Molecular Weight414.82 g/mol
Exact Mass414.12
IUPAC Name[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1CC(N(N)c2ccn[nH]2)=C(N)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H18ClF3N6O/c1-9-7-13(27(23)14-5-6-24-25-14)12(22)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8,22-23H2,1H3,(H,24,25)
InChIKeySAXZFYMYMUSRJD-UHFFFAOYSA-N
XLogP2.87
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-6-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 86282499
[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-1-(1H-pyrazol-5-yl)-3,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
CID 163684841
[2-chloro-3-(trifluoromethyl)phenyl]-[4-[N-ethyl-C-(1H-pyrazol-5-yl)carbonimidoyl]-2-methyl-5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 137317177
[5-amino-4-[amino(1,3-oxazol-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153138
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408836
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
[5-amino-6-methyl-4-(pyrimidin-5-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547343
[5-amino-4-[(2-methylpyrazol-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153101
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-fluoropyrimidin-2-yl)-7-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 90408792
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 129152838) is [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is CC1CC(N(N)c2ccn[nH]2)=C(N)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SAXZFYMYMUSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6O/c1-9-7-13(27(23)14-5-6-24-25-14)12(22)8-26(9)16(28)10-3-2-4-11(15(10)18)17(19,20)21/h2-6,9H,7-8,22-23H2,1H3,(H,24,25).
What are the key properties of [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 414.82 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[amino(1H-pyrazol-5-yl)amino]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129152838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).