AVXVHROYBKZLMT-IBGZPJMESA-N

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

C₂₆H₂₁F₅N₄O₆S — CID 130277508

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

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1

InChIInChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1

InChIKeyAVXVHROYBKZLMT-IBGZPJMESA-N

MW612.53 g/mol

LogP4.08

Rot. Bonds8

About AVXVHROYBKZLMT-IBGZPJMESA-N

AVXVHROYBKZLMT-IBGZPJMESA-N (PubChem CID 130277508) has the molecular formula C₂₆H₂₁F₅N₄O₆S and a molecular weight of 612.53 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name	AVXVHROYBKZLMT-IBGZPJMESA-N
PubChem CID	130277508
Molecular Formula	C₂₆H₂₁F₅N₄O₆S
Molecular Weight	612.53 g/mol
Exact Mass	612.11
IUPAC Name	1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILES	CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChI	InChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1
InChIKey	AVXVHROYBKZLMT-IBGZPJMESA-N
XLogP	4.08
TPSA	132.64 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of AVXVHROYBKZLMT-IBGZPJMESA-N?

The IUPAC name of AVXVHROYBKZLMT-IBGZPJMESA-N (CID 130277508) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for AVXVHROYBKZLMT-IBGZPJMESA-N?

The canonical SMILES for AVXVHROYBKZLMT-IBGZPJMESA-N is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1.

What is the InChIKey of AVXVHROYBKZLMT-IBGZPJMESA-N?

The InChIKey is AVXVHROYBKZLMT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F5N4O6S/c1-2-42(38,39)16-7-8-17(32-11-16)19(13-36)33-23(37)14-6-9-20-18(10-14)34-24(25(27,28)29)35(20)12-15-4-3-5-21-22(15)41-26(30,31)40-21/h3-11,19,36H,2,12-13H2,1H3,(H,33,37)/t19-/m0/s1.

What are the key properties of AVXVHROYBKZLMT-IBGZPJMESA-N?

AVXVHROYBKZLMT-IBGZPJMESA-N has a molecular weight of 612.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for AVXVHROYBKZLMT-IBGZPJMESA-N is sourced from PubChem (CID 130277508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 130277508 — identifiers, structure, computed properties (public domain)

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