2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C20H19F3N4O2 — CID 66571490

IUPAC2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(C(F)(F)F)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C20H19F3N4O2/c1-26(19-24-9-12(10-25-19)20(21,22)23)13-6-7-17-15(8-18(28)29)14-4-2-3-5-16(14)27(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,28,29)
InChIKeyHZWHDECITVVZEJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.53
Rot. Bonds4

About 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571490) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571490
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(C(F)(F)F)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C20H19F3N4O2/c1-26(19-24-9-12(10-25-19)20(21,22)23)13-6-7-17-15(8-18(28)29)14-4-2-3-5-16(14)27(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,28,29)
InChIKeyHZWHDECITVVZEJ-UHFFFAOYSA-N
XLogP3.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.53
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-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571490) is 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc(C(F)(F)F)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is HZWHDECITVVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-26(19-24-9-12(10-25-19)20(21,22)23)13-6-7-17-15(8-18(28)29)14-4-2-3-5-16(14)27(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,28,29).
What are the key properties of 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 404.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).