2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C20H18F4N4O2 — CID 66571655

About 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571655) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• PubChem CID: 66571655
• Molecular Formula: C20H18F4N4O2
• Molecular Weight: 422.38 g/mol
• Exact Mass: 422.14
• IUPAC Name: 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• SMILES: CN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1
• InChI: InChI=1S/C20H18F4N4O2/c1-27(19-25-8-12(21)9-26-19)13-3-5-16-15(7-18(29)30)14-4-2-11(20(22,23)24)6-17(14)28(16)10-13/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,29,30)
• InChIKey: NGWIETWBUODSDI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.38
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The IUPAC name of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571655) is 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

What is the SMILES notation for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The canonical SMILES for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1.

What is the InChIKey of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The InChIKey is NGWIETWBUODSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-27(19-25-8-12(21)9-26-19)13-3-5-16-15(7-18(29)30)14-4-2-11(20(22,23)24)6-17(14)28(16)10-13/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,29,30).

What are the key properties of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 422.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).