6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one

C19H21F4N5O — CID 146676806

IUPAC6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2F)N1
InChIInChI=1S/C19H21F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8,10,14,24H,3,6-7,9H2,1-2H3,(H,25,29)/t10?,14?,18-/m0/s1
InChIKeyBGGNHVWSBQJKSZ-LRAMAQCOSA-N
MW411.40 g/mol
LogP3.03
Rot. Bonds2

About 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one

6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676806) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676806
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2F)N1
InChIInChI=1S/C19H21F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8,10,14,24H,3,6-7,9H2,1-2H3,(H,25,29)/t10?,14?,18-/m0/s1
InChIKeyBGGNHVWSBQJKSZ-LRAMAQCOSA-N
XLogP3.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one (CID 146676806) is 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc3n2CCC[C@@]3(C)c2ccc(C(F)(F)F)cc2F)N1.
What is the InChIKey of 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is BGGNHVWSBQJKSZ-LRAMAQCOSA-N. The full InChI is InChI=1S/C19H21F4N5O/c1-10-24-14(9-15(29)25-10)16-26-27-17-18(2,6-3-7-28(16)17)12-5-4-11(8-13(12)20)19(21,22)23/h4-5,8,10,14,24H,3,6-7,9H2,1-2H3,(H,25,29)/t10?,14?,18-/m0/s1.
What are the key properties of 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one?
6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 411.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8S)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).