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

C19H16ClF3N6O — CID 90410911

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
InChIInChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
InChIKeyNNUKCIPJCGVOKK-LLVKDONJSA-N
MW436.83 g/mol
LogP3.80
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90410911) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90410911
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
InChIInChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1
InChIKeyNNUKCIPJCGVOKK-LLVKDONJSA-N
XLogP3.80
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90410911) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is NNUKCIPJCGVOKK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-10-6-8-24-18(25-10)29-14-7-9-28(11(2)16(14)26-27-29)17(30)12-4-3-5-13(15(12)20)19(21,22)23/h3-6,8,11H,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 436.83 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(4-methylpyrimidin-2-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90410911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).