6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H36F3N7O — CID 167404251

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167404251) has the molecular formula C30H36F3N7O and a molecular weight of 567.66 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 167404251
• Molecular Formula: C30H36F3N7O
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C30H36F3N7O/c1-18(2)35-25-12-21(19(3)9-27-37-34-17-38(27)4)13-26(36-25)40-15-23-22(28(40)41)10-20(11-24(23)30(31,32)33)14-39-8-7-29(16-39)5-6-29/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,35,36)/t19-/m1/s1
• InChIKey: DVFHPYNKXBTTIS-LJQANCHMSA-N
• XLogP: 5.54
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167404251) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is DVFHPYNKXBTTIS-LJQANCHMSA-N. The full InChI is InChI=1S/C30H36F3N7O/c1-18(2)35-25-12-21(19(3)9-27-37-34-17-38(27)4)13-26(36-25)40-15-23-22(28(40)41)10-20(11-24(23)30(31,32)33)14-39-8-7-29(16-39)5-6-29/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,35,36)/t19-/m1/s1.

What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 567.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167404251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).