3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H27ClF3N3O2S — CID 25025627

IUPAC3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(F)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H27ClF3N3O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3
InChIKeyCLIAALVWNQINBK-UHFFFAOYSA-N
MW574.07 g/mol
LogP7.22
Rot. Bonds7

About 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25025627) 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-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25025627
Molecular FormulaC29H27ClF3N3O2S
Molecular Weight574.07 g/mol
Exact Mass573.15
IUPAC Name3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(F)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H27ClF3N3O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3
InChIKeyCLIAALVWNQINBK-UHFFFAOYSA-N
XLogP7.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25025627) is 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(F)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CLIAALVWNQINBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide 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 3-chloro-4,7-difluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25025627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).