3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide

C31H28F3N7O4 — CID 58522548

About 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide (PubChem CID 58522548) has the molecular formula C31H28F3N7O4 and a molecular weight of 619.60 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 58522548
• Molecular Formula: C31H28F3N7O4
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.22
• IUPAC Name: 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(c3ncccn3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
• InChI: InChI=1S/C31H28F3N7O4/c1-44-25-16-19(27(43)38-20-10-14-41(15-11-20)30-35-12-3-13-36-30)6-8-22(25)39-29-37-17-21(31(32,33)34)28(40-29)45-24-5-2-4-18-7-9-23(42)26(18)24/h2-6,8,12-13,16-17,20H,7,9-11,14-15H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: IAWUGJGQAFLLOF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide?

The IUPAC name of 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide (CID 58522548) is 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(c3ncccn3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.

What is the InChIKey of 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide?

The InChIKey is IAWUGJGQAFLLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O4/c1-44-25-16-19(27(43)38-20-10-14-41(15-11-20)30-35-12-3-13-36-30)6-8-22(25)39-29-37-17-21(31(32,33)34)28(40-29)45-24-5-2-4-18-7-9-23(42)26(18)24/h2-6,8,12-13,16-17,20H,7,9-11,14-15H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide?

3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide has a molecular weight of 619.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).