[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

C17H17ClF3N5O2 — CID 129153138

IUPAC[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
SMILESCC1C(N)=C(N(N)c2ncco2)CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-9-14(22)12(26(23)16-24-6-8-28-16)5-7-25(9)15(27)10-3-2-4-11(13(10)18)17(19,20)21/h2-4,6,8-9H,5,7,22-23H2,1H3
InChIKeyPRZOADVXWOAPQY-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.13
Rot. Bonds3

About [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

[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 (PubChem CID 129153138) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129153138
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name[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
SMILESCC1C(N)=C(N(N)c2ncco2)CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-9-14(22)12(26(23)16-24-6-8-28-16)5-7-25(9)15(27)10-3-2-4-11(13(10)18)17(19,20)21/h2-4,6,8-9H,5,7,22-23H2,1H3
InChIKeyPRZOADVXWOAPQY-UHFFFAOYSA-N
XLogP3.13
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152854
[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-[amino(1H-imidazol-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-(2,3-dichlorophenyl)methanone
CID 129152966
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 129152980
[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
[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153161
[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]-[(4R)-4-methyl-1-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409555
[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
CID 154023938
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-5-(trifluoromethyl)phenyl]methanone
CID 129152942
[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(1,3-oxazol-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C(N)=C(N(N)c2ncco2)CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [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?
The InChIKey is PRZOADVXWOAPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-9-14(22)12(26(23)16-24-6-8-28-16)5-7-25(9)15(27)10-3-2-4-11(13(10)18)17(19,20)21/h2-4,6,8-9H,5,7,22-23H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 415.80 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129153138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).