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

C29H28ClF2N3O2S — CID 25025630

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

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

3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25025630) has the molecular formula C29H28ClF2N3O2S and a molecular weight of 556.08 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25025630
Molecular FormulaC29H28ClF2N3O2S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name3-chloro-4-fluoro-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)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-20-8-10-21(11-9-20)35(29(36)28-27(30)26-22(31)4-3-5-24(26)38-28)16-19-14-17(6-12-23(19)37-2)18-7-13-25(32)34-15-18/h3-7,12-15,20-21,33H,8-11,16H2,1-2H3
InChIKeyFVZRPCQIYSIRQU-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-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25025630) is 3-chloro-4-fluoro-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-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-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)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FVZRPCQIYSIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O2S/c1-33-20-8-10-21(11-9-20)35(29(36)28-27(30)26-22(31)4-3-5-24(26)38-28)16-19-14-17(6-12-23(19)37-2)18-7-13-25(32)34-15-18/h3-7,12-15,20-21,33H,8-11,16H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-[[5-(6-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-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25025630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).