3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C34H37F3N6O3 — CID 176733282

About 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 176733282) has the molecular formula C34H37F3N6O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 176733282
• Molecular Formula: C34H37F3N6O3
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.29
• IUPAC Name: 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCC3(CC2)CN(C)C3)ccc1Nc1ncc(C(F)(F)F)c(Cc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C34H37F3N6O3/c1-42-18-32(19-42)11-9-22(10-12-32)39-29(44)21-7-8-25(27(16-21)46-3)40-31-38-17-24(34(35,36)37)26(41-31)15-20-5-4-6-23-28(20)30(45)43(2)33(23)13-14-33/h4-8,16-17,22H,9-15,18-19H2,1-3H3,(H,39,44)(H,38,40,41)
• InChIKey: KKVWSDHXOJXZIS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 176733282) is 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC3(CC2)CN(C)C3)ccc1Nc1ncc(C(F)(F)F)c(Cc2cccc3c2C(=O)N(C)C32CC2)n1.

What is the InChIKey of 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is KKVWSDHXOJXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O3/c1-42-18-32(19-42)11-9-22(10-12-32)39-29(44)21-7-8-25(27(16-21)46-3)40-31-38-17-24(34(35,36)37)26(41-31)15-20-5-4-6-23-28(20)30(45)43(2)33(23)13-14-33/h4-8,16-17,22H,9-15,18-19H2,1-3H3,(H,39,44)(H,38,40,41).

What are the key properties of 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 634.70 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-4-[[4-[(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 176733282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).