(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane

C22H33F3N6O2 — CID 167627639

About (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane

(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane (PubChem CID 167627639) has the molecular formula C22H33F3N6O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

• Compound Name: (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane
• PubChem CID: 167627639
• Molecular Formula: C22H33F3N6O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.26
• IUPAC Name: (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane
• SMILES: C.C.Cc1nc(CCc2cnn(CC3(C(F)(F)F)CC3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
• InChI: InChI=1S/C20H25F3N6O2.2CH4/c1-11-15-17(28(3)16(12(2)30)18(31)27-15)26-14(25-11)5-4-13-8-24-29(9-13)10-19(6-7-19)20(21,22)23;;/h8-9,12,16,30H,4-7,10H2,1-3H3,(H,27,31);2*1H4/t12-,16+;;/m1../s1
• InChIKey: NIIOJNZUSKYXBF-JCTZKOOHSA-N
• XLogP: 3.52
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane?

The IUPAC name of (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane (CID 167627639) is (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane.

What is the SMILES notation for (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane?

The canonical SMILES for (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane is C.C.Cc1nc(CCc2cnn(CC3(C(F)(F)F)CC3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C.

What is the InChIKey of (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane?

The InChIKey is NIIOJNZUSKYXBF-JCTZKOOHSA-N. The full InChI is InChI=1S/C20H25F3N6O2.2CH4/c1-11-15-17(28(3)16(12(2)30)18(31)27-15)26-14(25-11)5-4-13-8-24-29(9-13)10-19(6-7-19)20(21,22)23;;/h8-9,12,16,30H,4-7,10H2,1-3H3,(H,27,31);2*1H4/t12-,16+;;/m1../s1.

What are the key properties of (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane?

(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane has a molecular weight of 470.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[2-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 167627639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).