6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H29F3N6O2 — CID 139350122

About 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350122) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350122
• Molecular Formula: C31H29F3N6O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ccncc6C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C31H29F3N6O2/c1-38-19-36-37-28(38)12-30(17-42-18-30)23-3-2-4-24(11-23)40-16-26-25(29(40)41)9-20(10-27(26)31(32,33)34)14-39-8-6-21-5-7-35-13-22(21)15-39/h2-5,7,9-11,13,19H,6,8,12,14-18H2,1H3
• InChIKey: LKWRLTUVGVBDOC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350122) is 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ccncc6C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is LKWRLTUVGVBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-38-19-36-37-28(38)12-30(17-42-18-30)23-3-2-4-24(11-23)40-16-26-25(29(40)41)9-20(10-27(26)31(32,33)34)14-39-8-6-21-5-7-35-13-22(21)15-39/h2-5,7,9-11,13,19H,6,8,12,14-18H2,1H3.

What are the key properties of 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 574.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).