2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one

C30H29F3N6O3 — CID 176733258

About 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one

2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733258) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733258
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: CN1CCC(N2C(=O)Cc3cc(Nc4ncc(C(F)(F)F)c(Oc5cccc6c5C(=O)N(C)C65CC5)n4)ccc32)CC1
• InChI: InChI=1S/C30H29F3N6O3/c1-37-12-8-19(9-13-37)39-22-7-6-18(14-17(22)15-24(39)40)35-28-34-16-21(30(31,32)33)26(36-28)42-23-5-3-4-20-25(23)27(41)38(2)29(20)10-11-29/h3-7,14,16,19H,8-13,15H2,1-2H3,(H,34,35,36)
• InChIKey: MTODZOLCCNESBZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one?

The IUPAC name of 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733258) is 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one?

The canonical SMILES for 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one is CN1CCC(N2C(=O)Cc3cc(Nc4ncc(C(F)(F)F)c(Oc5cccc6c5C(=O)N(C)C65CC5)n4)ccc32)CC1.

What is the InChIKey of 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one?

The InChIKey is MTODZOLCCNESBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-37-12-8-19(9-13-37)39-22-7-6-18(14-17(22)15-24(39)40)35-28-34-16-21(30(31,32)33)26(36-28)42-23-5-3-4-20-25(23)27(41)38(2)29(20)10-11-29/h3-7,14,16,19H,8-13,15H2,1-2H3,(H,34,35,36).

What are the key properties of 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one?

2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 578.60 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-methyl-7'-[2-[[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).