(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

C23H38F3N7O — CID 167639482

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
SMILESC.C.C.Cc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H26F3N7O.3CH4/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23;;;/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31);3*1H4/t12?,13?,16-;;;/m0.../s1
InChIKeyOYOSICWCQQAWPW-NREZYXOTSA-N
MW485.60 g/mol
LogP4.99
Rot. Bonds5

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (PubChem CID 167639482) has the molecular formula C23H38F3N7O and a molecular weight of 485.60 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
PubChem CID167639482
Molecular FormulaC23H38F3N7O
Molecular Weight485.60 g/mol
Exact Mass485.31
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
SMILESC.C.C.Cc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H26F3N7O.3CH4/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23;;;/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31);3*1H4/t12?,13?,16-;;;/m0.../s1
InChIKeyOYOSICWCQQAWPW-NREZYXOTSA-N
XLogP4.99
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane (CID 167639482) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is C.C.C.Cc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?
The InChIKey is OYOSICWCQQAWPW-NREZYXOTSA-N. The full InChI is InChI=1S/C20H26F3N7O.3CH4/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23;;;/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31);3*1H4/t12?,13?,16-;;;/m0.../s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane has a molecular weight of 485.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 167639482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).