(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C17H13ClF2N6O — CID 118501480

IUPAC(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1c2nnn(-c3cnc(F)cn3)c2CCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H13ClF2N6O/c1-9-16-13(26(24-23-16)15-8-21-14(20)7-22-15)4-5-25(9)17(27)11-3-2-10(18)6-12(11)19/h2-3,6-9H,4-5H2,1H3/t9-/m0/s1
InChIKeyIEHGZQNQJUIDSL-VIFPVBQESA-N
MW390.78 g/mol
LogP2.75
Rot. Bonds2

About (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 118501480) has the molecular formula C17H13ClF2N6O and a molecular weight of 390.78 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID118501480
Molecular FormulaC17H13ClF2N6O
Molecular Weight390.78 g/mol
Exact Mass390.08
IUPAC Name(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1c2nnn(-c3cnc(F)cn3)c2CCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H13ClF2N6O/c1-9-16-13(26(24-23-16)15-8-21-14(20)7-22-15)4-5-25(9)17(27)11-3-2-10(18)6-12(11)19/h2-3,6-9H,4-5H2,1H3/t9-/m0/s1
InChIKeyIEHGZQNQJUIDSL-VIFPVBQESA-N
XLogP2.75
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90452413
[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
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 118875618
[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]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
1-(4-chloro-2-fluorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041508
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791065

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 118501480) is (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1c2nnn(-c3cnc(F)cn3)c2CCN1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is IEHGZQNQJUIDSL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClF2N6O/c1-9-16-13(26(24-23-16)15-8-21-14(20)7-22-15)4-5-25(9)17(27)11-3-2-10(18)6-12(11)19/h2-3,6-9H,4-5H2,1H3/t9-/m0/s1.
What are the key properties of (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 390.78 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 118501480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).