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

C34H37F3N6O4 — CID 176733243

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

7'-[2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733243) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 7'-[2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)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-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733243
• Molecular Formula: C34H37F3N6O4
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.28
• IUPAC Name: 7'-[2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: COc1cc(C(=O)N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C34H37F3N6O4/c1-41-15-11-32(12-16-41)13-17-43(18-14-32)29(44)21-7-8-24(26(19-21)46-3)39-31-38-20-23(34(35,36)37)28(40-31)47-25-6-4-5-22-27(25)30(45)42(2)33(22)9-10-33/h4-8,19-20H,9-18H2,1-3H3,(H,38,39,40)
• InChIKey: IQYRUMBPKRWXFR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	6.06
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-3,9-diazaspiro[5.5]undecane-3-carbonyl)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-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733243) is 7'-[2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)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-3,9-diazaspiro[5.5]undecane-3-carbonyl)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-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COc1cc(C(=O)N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.

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

The InChIKey is IQYRUMBPKRWXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-41-15-11-32(12-16-41)13-17-43(18-14-32)29(44)21-7-8-24(26(19-21)46-3)39-31-38-20-23(34(35,36)37)28(40-31)47-25-6-4-5-22-27(25)30(45)42(2)33(22)9-10-33/h4-8,19-20H,9-18H2,1-3H3,(H,38,39,40).

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

7'-[2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 650.70 g/mol, XLogP of 6.06, 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-3,9-diazaspiro[5.5]undecane-3-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).