5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C27H25F3N6O3 — CID 59394774

About 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394774) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 59394774
• Molecular Formula: C27H25F3N6O3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: CC(=O)N(Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1)C1CCNC1
• InChI: InChI=1S/C27H25F3N6O3/c1-17(37)36(22-7-9-31-14-22)15-21-13-25(33-16-32-21)39-23-5-6-24-18(11-23)8-10-35(24)26(38)34-20-4-2-3-19(12-20)27(28,29)30/h2-6,8,10-13,16,22,31H,7,9,14-15H2,1H3,(H,34,38)
• InChIKey: AJXTUPBOFBSWOV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394774) is 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N(Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1)C1CCNC1.

What is the InChIKey of 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is AJXTUPBOFBSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-17(37)36(22-7-9-31-14-22)15-21-13-25(33-16-32-21)39-23-5-6-24-18(11-23)8-10-35(24)26(38)34-20-4-2-3-19(12-20)27(28,29)30/h2-6,8,10-13,16,22,31H,7,9,14-15H2,1H3,(H,34,38).

What are the key properties of 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).