TUNSQAQKXUSTEG-UHFFFAOYSA-N

Name: TUNSQAQKXUSTEG-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₁ClF₃N₃O — CID 18001577

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-(1-methoxybutan-2-yl)imidazo[4,5-b]pyridine

SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc2n1C(CC)COC

InChIInChI=1S/C20H21ClF3N3O/c1-4-13(11-28-3)27-17(5-2)26-18-15(8-9-25-19(18)27)14-7-6-12(10-16(14)21)20(22,23)24/h6-10,13H,4-5,11H2,1-3H3

InChIKeyTUNSQAQKXUSTEG-UHFFFAOYSA-N

MW411.86 g/mol

LogP5.93

Rot. Bonds6

About TUNSQAQKXUSTEG-UHFFFAOYSA-N

TUNSQAQKXUSTEG-UHFFFAOYSA-N (PubChem CID 18001577) has the molecular formula C₂₀H₂₁ClF₃N₃O and a molecular weight of 411.86 g/mol. Its IUPAC name is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-(1-methoxybutan-2-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name	TUNSQAQKXUSTEG-UHFFFAOYSA-N
PubChem CID	18001577
Molecular Formula	C₂₀H₂₁ClF₃N₃O
Molecular Weight	411.86 g/mol
Exact Mass	411.13
IUPAC Name	7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-(1-methoxybutan-2-yl)imidazo[4,5-b]pyridine
SMILES	CCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc2n1C(CC)COC
InChI	InChI=1S/C20H21ClF3N3O/c1-4-13(11-28-3)27-17(5-2)26-18-15(8-9-25-19(18)27)14-7-6-12(10-16(14)21)20(22,23)24/h6-10,13H,4-5,11H2,1-3H3
InChIKey	TUNSQAQKXUSTEG-UHFFFAOYSA-N
XLogP	5.93
TPSA	39.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of TUNSQAQKXUSTEG-UHFFFAOYSA-N?

The IUPAC name of TUNSQAQKXUSTEG-UHFFFAOYSA-N (CID 18001577) is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-(1-methoxybutan-2-yl)imidazo[4,5-b]pyridine.

What is the SMILES notation for TUNSQAQKXUSTEG-UHFFFAOYSA-N?

The canonical SMILES for TUNSQAQKXUSTEG-UHFFFAOYSA-N is CCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc2n1C(CC)COC.

What is the InChIKey of TUNSQAQKXUSTEG-UHFFFAOYSA-N?

The InChIKey is TUNSQAQKXUSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c1-4-13(11-28-3)27-17(5-2)26-18-15(8-9-25-19(18)27)14-7-6-12(10-16(14)21)20(22,23)24/h6-10,13H,4-5,11H2,1-3H3.

What are the key properties of TUNSQAQKXUSTEG-UHFFFAOYSA-N?

TUNSQAQKXUSTEG-UHFFFAOYSA-N has a molecular weight of 411.86 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for TUNSQAQKXUSTEG-UHFFFAOYSA-N is sourced from PubChem (CID 18001577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 18001577 — identifiers, structure, computed properties (public domain)

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