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

C20H24F3N5O — CID 146676805

IUPAC2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1[C@]1(C)CCCc2c(C3CC(=O)NC(C)N3)nnn21
InChIInChI=1S/C20H24F3N5O/c1-11-9-13(20(21,22)23)6-7-14(11)19(3)8-4-5-16-18(26-27-28(16)19)15-10-17(29)25-12(2)24-15/h6-7,9,12,15,24H,4-5,8,10H2,1-3H3,(H,25,29)/t12?,15?,19-/m0/s1
InChIKeyBXPKAZQTMZNNAE-JBAZFKOSSA-N
MW407.44 g/mol
LogP3.20
Rot. Bonds2

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

2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one (PubChem CID 146676805) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
PubChem CID146676805
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
SMILESCc1cc(C(F)(F)F)ccc1[C@]1(C)CCCc2c(C3CC(=O)NC(C)N3)nnn21
InChIInChI=1S/C20H24F3N5O/c1-11-9-13(20(21,22)23)6-7-14(11)19(3)8-4-5-16-18(26-27-28(16)19)15-10-17(29)25-12(2)24-15/h6-7,9,12,15,24H,4-5,8,10H2,1-3H3,(H,25,29)/t12?,15?,19-/m0/s1
InChIKeyBXPKAZQTMZNNAE-JBAZFKOSSA-N
XLogP3.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one (CID 146676805) is 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one is Cc1cc(C(F)(F)F)ccc1[C@]1(C)CCCc2c(C3CC(=O)NC(C)N3)nnn21.
What is the InChIKey of 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one?
The InChIKey is BXPKAZQTMZNNAE-JBAZFKOSSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-11-9-13(20(21,22)23)6-7-14(11)19(3)8-4-5-16-18(26-27-28(16)19)15-10-17(29)25-12(2)24-15/h6-7,9,12,15,24H,4-5,8,10H2,1-3H3,(H,25,29)/t12?,15?,19-/m0/s1.
What are the key properties of 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one?
2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one has a molecular weight of 407.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).