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

C29H28ClF2N3O2S — CID 25025629

IUPAC3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-19-9-11-20(12-10-19)35(29(36)27-26(30)25-22(31)6-3-7-24(25)38-27)16-18-15-17(8-13-23(18)37-2)21-5-4-14-34-28(21)32/h3-8,13-15,19-20,33H,9-12,16H2,1-2H3
InChIKeyAXICJVIQIHADQW-UHFFFAOYSA-N
MW556.08 g/mol
LogP7.08
Rot. Bonds7

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

3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25025629) has the molecular formula C29H28ClF2N3O2S and a molecular weight of 556.08 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25025629
Molecular FormulaC29H28ClF2N3O2S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cccnc3F)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-19-9-11-20(12-10-19)35(29(36)27-26(30)25-22(31)6-3-7-24(25)38-27)16-18-15-17(8-13-23(18)37-2)21-5-4-14-34-28(21)32/h3-8,13-15,19-20,33H,9-12,16H2,1-2H3
InChIKeyAXICJVIQIHADQW-UHFFFAOYSA-N
XLogP7.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 57.08
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-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25025629) is 3-chloro-4-fluoro-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-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-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)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AXICJVIQIHADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O2S/c1-33-19-9-11-20(12-10-19)35(29(36)27-26(30)25-22(31)6-3-7-24(25)38-27)16-18-15-17(8-13-23(18)37-2)21-5-4-14-34-28(21)32/h3-8,13-15,19-20,33H,9-12,16H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 556.08 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25025629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).