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

C20H18ClF3N4O2 — CID 66571653

IUPAC2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1
InChIInChI=1S/C20H18ClF3N4O2/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)
InChIKeyWWAMSQBYSMUCEQ-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.18
Rot. Bonds4

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

2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571653) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571653
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1
InChIInChI=1S/C20H18ClF3N4O2/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)
InChIKeyWWAMSQBYSMUCEQ-UHFFFAOYSA-N
XLogP4.18
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-chloropyrimidin-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-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571653) is 2-[7-[(5-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1.
What is the InChIKey of 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is WWAMSQBYSMUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/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-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 438.84 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).