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

C29H27ClF3N3O2S — CID 25026171

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

3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (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 Name3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25026171
Molecular FormulaC29H27ClF3N3O2S
Molecular Weight574.07 g/mol
Exact Mass573.15
IUPAC Name3-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
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-(2-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-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (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 3-chloro-4,7-difluoro-N-[[5-(2-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-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
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 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-(2-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-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25026171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).