2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C29H29ClF3N5O4 — CID 58522666

About 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58522666) has the molecular formula C29H29ClF3N5O4 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58522666
• Molecular Formula: C29H29ClF3N5O4
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.19
• IUPAC Name: 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C)c3c2C(=O)CC3)n1
• InChI: InChI=1S/C29H29ClF3N5O4/c1-15-4-7-23(25-17(15)5-6-22(25)39)42-27-19(29(31,32)33)14-34-28(37-27)36-21-13-20(30)18(12-24(21)41-3)26(40)35-16-8-10-38(2)11-9-16/h4,7,12-14,16H,5-6,8-11H2,1-3H3,(H,35,40)(H,34,36,37)
• InChIKey: YRPFUQZDIAIQNW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58522666) is 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C)c3c2C(=O)CC3)n1.

What is the InChIKey of 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is YRPFUQZDIAIQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4/c1-15-4-7-23(25-17(15)5-6-22(25)39)42-27-19(29(31,32)33)14-34-28(37-27)36-21-13-20(30)18(12-24(21)41-3)26(40)35-16-8-10-38(2)11-9-16/h4,7,12-14,16H,5-6,8-11H2,1-3H3,(H,35,40)(H,34,36,37).

What are the key properties of 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 604.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58522666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).