4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

C32H35F3N6O3 — CID 158681948

About 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 158681948) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 158681948
• Molecular Formula: C32H35F3N6O3
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.27
• IUPAC Name: 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: COc1cc(N2CC3CC2CN3C2COC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C32H35F3N6O3/c1-31(2)28-18(5-4-6-26(28)37-29(31)42)7-9-24-23(32(33,34)35)13-36-30(38-24)39-25-10-8-19(12-27(25)43-3)40-14-21-11-20(40)15-41(21)22-16-44-17-22/h4-6,8,10,12-13,20-22H,7,9,11,14-17H2,1-3H3,(H,37,42)(H,36,38,39)
• InChIKey: IFFYKWJXCPNWLV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 158681948) is 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is COc1cc(N2CC3CC2CN3C2COC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.

What is the InChIKey of 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is IFFYKWJXCPNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-31(2)28-18(5-4-6-26(28)37-29(31)42)7-9-24-23(32(33,34)35)13-36-30(38-24)39-25-10-8-19(12-27(25)43-3)40-14-21-11-20(40)15-41(21)22-16-44-17-22/h4-6,8,10,12-13,20-22H,7,9,11,14-17H2,1-3H3,(H,37,42)(H,36,38,39).

What are the key properties of 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 608.67 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 158681948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).