5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H28F3N7O3 — CID 151856666

About 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 151856666) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 151856666
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCC(N(C)C)C4)c(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C28H28F3N7O3/c1-17(39)34-25-14-26(33-16-32-25)41-21-5-7-23-18(12-21)8-11-38(23)27(40)35-19-4-6-24(22(13-19)28(29,30)31)37-10-9-20(15-37)36(2)3/h4-8,11-14,16,20H,9-10,15H2,1-3H3,(H,35,40)(H,32,33,34,39)
• InChIKey: SJVFQWQJAVEDRT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 151856666) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

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

The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCC(N(C)C)C4)c(C(F)(F)F)c3)c2)ncn1.

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

The InChIKey is SJVFQWQJAVEDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-17(39)34-25-14-26(33-16-32-25)41-21-5-7-23-18(12-21)8-11-38(23)27(40)35-19-4-6-24(22(13-19)28(29,30)31)37-10-9-20(15-37)36(2)3/h4-8,11-14,16,20H,9-10,15H2,1-3H3,(H,35,40)(H,32,33,34,39).

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

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 151856666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).