4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide

C30H27F4N5O2 — CID 127026216

About 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide

4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide (PubChem CID 127026216) has the molecular formula C30H27F4N5O2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide
• PubChem CID: 127026216
• Molecular Formula: C30H27F4N5O2
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide
• SMILES: Cc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H27F4N5O2/c1-19-4-5-20(18-39-14-2-3-15-39)16-26(19)37-28(40)22-6-10-23(11-7-22)36-29-35-17-25(31)27(38-29)21-8-12-24(13-9-21)41-30(32,33)34/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,37,40)(H,35,36,38)
• InChIKey: WIDRYCGUMIGBRY-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide?

The IUPAC name of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide (CID 127026216) is 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide?

The canonical SMILES for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide is Cc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide?

The InChIKey is WIDRYCGUMIGBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O2/c1-19-4-5-20(18-39-14-2-3-15-39)16-26(19)37-28(40)22-6-10-23(11-7-22)36-29-35-17-25(31)27(38-29)21-8-12-24(13-9-21)41-30(32,33)34/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,37,40)(H,35,36,38).

What are the key properties of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide?

4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 565.57 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 127026216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).