[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C19H14ClF4N5O — CID 172796814

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ncccc1F
InChIInChI=1S/C19H14ClF4N5O/c1-28-13-7-9-29(17(16(13)26-27-28)15-12(21)6-3-8-25-15)18(30)10-4-2-5-11(14(10)20)19(22,23)24/h2-6,8,17H,7,9H2,1H3
InChIKeyQHVJPYOFAZJLIC-UHFFFAOYSA-N
MW439.80 g/mol
LogP3.81
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 172796814) has the molecular formula C19H14ClF4N5O and a molecular weight of 439.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID172796814
Molecular FormulaC19H14ClF4N5O
Molecular Weight439.80 g/mol
Exact Mass439.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ncccc1F
InChIInChI=1S/C19H14ClF4N5O/c1-28-13-7-9-29(17(16(13)26-27-28)15-12(21)6-3-8-25-15)18(30)10-4-2-5-11(14(10)20)19(22,23)24/h2-6,8,17H,7,9H2,1H3
InChIKeyQHVJPYOFAZJLIC-UHFFFAOYSA-N
XLogP3.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408562
[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
CID 139397084
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950416
[2-chloro-3-(trifluoromethyl)phenyl]-[(8S)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950414
[2-chloro-3-(trifluoromethyl)phenyl]-[3-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950162
[2-chloro-3-(trifluoromethyl)phenyl]-[5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123572748
[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-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90459860
[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
CID 154023938

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 172796814) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is Cn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2c1ncccc1F.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is QHVJPYOFAZJLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N5O/c1-28-13-7-9-29(17(16(13)26-27-28)15-12(21)6-3-8-25-15)18(30)10-4-2-5-11(14(10)20)19(22,23)24/h2-6,8,17H,7,9H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 439.80 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 172796814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).