7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C33H35F3N6O4 — CID 176733252

About 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733252) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733252
• Molecular Formula: C33H35F3N6O4
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.27
• IUPAC Name: 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: COc1cc(N2CC3(CCC2=O)CCN(C)CC3)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C33H35F3N6O4/c1-40-15-13-31(14-16-40)10-9-26(43)42(19-31)20-7-8-23(25(17-20)45-3)38-30-37-18-22(33(34,35)36)28(39-30)46-24-6-4-5-21-27(24)29(44)41(2)32(21)11-12-32/h4-8,17-18H,9-16,19H2,1-3H3,(H,37,38,39)
• InChIKey: WVAYJYLOWQMDKX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The IUPAC name of 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733252) is 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The canonical SMILES for 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COc1cc(N2CC3(CCC2=O)CCN(C)CC3)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.

What is the InChIKey of 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The InChIKey is WVAYJYLOWQMDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-40-15-13-31(14-16-40)10-9-26(43)42(19-31)20-7-8-23(25(17-20)45-3)38-30-37-18-22(33(34,35)36)28(39-30)46-24-6-4-5-21-27(24)29(44)41(2)32(21)11-12-32/h4-8,17-18H,9-16,19H2,1-3H3,(H,37,38,39).

What are the key properties of 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 636.68 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[2-[2-methoxy-4-(9-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).