QVYFNUYMBIKRJP-UHFFFAOYSA-N

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

C₂₉H₂₇ClF₃N₃O₂S — CID 25026171

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

IUPAC3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

SMILESCNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1

InChIInChI=1S/C29H27ClF3N3O2S/c1-34-18-6-8-19(9-7-18)36(29(37)27-25(30)24-21(31)10-11-22(32)26(24)39-27)15-17-14-16(5-12-23(17)38-2)20-4-3-13-35-28(20)33/h3-5,10-14,18-19,34H,6-9,15H2,1-2H3

InChIKeyQVYFNUYMBIKRJP-UHFFFAOYSA-N

MW574.07 g/mol

LogP7.22

Rot. Bonds7

About QVYFNUYMBIKRJP-UHFFFAOYSA-N

QVYFNUYMBIKRJP-UHFFFAOYSA-N (PubChem CID 25026171) has the molecular formula C₂₉H₂₇ClF₃N₃O₂S and a molecular weight of 574.07 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name	QVYFNUYMBIKRJP-UHFFFAOYSA-N
PubChem CID	25026171
Molecular Formula	C₂₉H₂₇ClF₃N₃O₂S
Molecular Weight	574.07 g/mol
Exact Mass	573.15
IUPAC Name	3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILES	CNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChI	InChI=1S/C29H27ClF3N3O2S/c1-34-18-6-8-19(9-7-18)36(29(37)27-25(30)24-21(31)10-11-22(32)26(24)39-27)15-17-14-16(5-12-23(17)38-2)20-4-3-13-35-28(20)33/h3-5,10-14,18-19,34H,6-9,15H2,1-2H3
InChIKey	QVYFNUYMBIKRJP-UHFFFAOYSA-N
XLogP	7.22
TPSA	54.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of QVYFNUYMBIKRJP-UHFFFAOYSA-N (CID 25026171) is 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for QVYFNUYMBIKRJP-UHFFFAOYSA-N is CNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of QVYFNUYMBIKRJP-UHFFFAOYSA-N?

The InChIKey is QVYFNUYMBIKRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2S/c1-34-18-6-8-19(9-7-18)36(29(37)27-25(30)24-21(31)10-11-22(32)26(24)39-27)15-17-14-16(5-12-23(17)38-2)20-4-3-13-35-28(20)33/h3-5,10-14,18-19,34H,6-9,15H2,1-2H3.

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

QVYFNUYMBIKRJP-UHFFFAOYSA-N has a molecular weight of 574.07 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for QVYFNUYMBIKRJP-UHFFFAOYSA-N is sourced from PubChem (CID 25026171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 25026171 — identifiers, structure, computed properties (public domain)

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