2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C32H30F4N6O2 — CID 174188906

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 174188906) has the molecular formula C32H30F4N6O2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 174188906
• Molecular Formula: C32H30F4N6O2
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4CCNC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C32H30F4N6O2/c1-41-17-38-40-30(41)24-12-22(33)4-5-23(24)21-10-28(20-2-3-20)39-29(11-21)42-14-26-25(31(42)43)8-19(9-27(26)32(34,35)36)16-44-15-18-6-7-37-13-18/h4-5,8-12,17-18,20,37H,2-3,6-7,13-16H2,1H3
• InChIKey: QRJZSJTUCJAHEO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 174188906) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4CCNC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is QRJZSJTUCJAHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O2/c1-41-17-38-40-30(41)24-12-22(33)4-5-23(24)21-10-28(20-2-3-20)39-29(11-21)42-14-26-25(31(42)43)8-19(9-27(26)32(34,35)36)16-44-15-18-6-7-37-13-18/h4-5,8-12,17-18,20,37H,2-3,6-7,13-16H2,1H3.

What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 606.62 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(pyrrolidin-3-ylmethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 174188906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).