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

C29H28ClF2N3OS — CID 25026039

IUPAC3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2C)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3OS/c1-17-3-4-19(18-11-13-34-14-12-18)15-20(17)16-35(22-7-5-21(33-2)6-8-22)29(36)28-26(30)25-23(31)9-10-24(32)27(25)37-28/h3-4,9-15,21-22,33H,5-8,16H2,1-2H3
InChIKeyWMDUFECGOBBRND-UHFFFAOYSA-N
MW540.08 g/mol
LogP7.38
Rot. Bonds6

About 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 25026039) has the molecular formula C29H28ClF2N3OS and a molecular weight of 540.08 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID25026039
Molecular FormulaC29H28ClF2N3OS
Molecular Weight540.08 g/mol
Exact Mass539.16
IUPAC Name3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccncc3)ccc2C)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H28ClF2N3OS/c1-17-3-4-19(18-11-13-34-14-12-18)15-20(17)16-35(22-7-5-21(33-2)6-8-22)29(36)28-26(30)25-23(31)9-10-24(32)27(25)37-28/h3-4,9-15,21-22,33H,5-8,16H2,1-2H3
InChIKeyWMDUFECGOBBRND-UHFFFAOYSA-N
XLogP7.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 25026039) is 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2C)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WMDUFECGOBBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3OS/c1-17-3-4-19(18-11-13-34-14-12-18)15-20(17)16-35(22-7-5-21(33-2)6-8-22)29(36)28-26(30)25-23(31)9-10-24(32)27(25)37-28/h3-4,9-15,21-22,33H,5-8,16H2,1-2H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 540.08 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25026039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).