4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine

C31H33F2N3OS — CID 89271438

IUPAC4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine
SMILESC=C(c1sc2c(F)ccc(F)c2c1C)N(Cc1cc(-c2ccnc(NC)c2)ccc1OC)C1CCCCC1
InChIInChI=1S/C31H33F2N3OS/c1-19-29-25(32)11-12-26(33)31(29)38-30(19)20(2)36(24-8-6-5-7-9-24)18-23-16-21(10-13-27(23)37-4)22-14-15-35-28(17-22)34-3/h10-17,24H,2,5-9,18H2,1,3-4H3,(H,34,35)
InChIKeyZSAIANLTJUPYMH-UHFFFAOYSA-N
MW533.69 g/mol
LogP8.41
Rot. Bonds8

About 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine

4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine (PubChem CID 89271438) has the molecular formula C31H33F2N3OS and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine
PubChem CID89271438
Molecular FormulaC31H33F2N3OS
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine
SMILESC=C(c1sc2c(F)ccc(F)c2c1C)N(Cc1cc(-c2ccnc(NC)c2)ccc1OC)C1CCCCC1
InChIInChI=1S/C31H33F2N3OS/c1-19-29-25(32)11-12-26(33)31(29)38-30(19)20(2)36(24-8-6-5-7-9-24)18-23-16-21(10-13-27(23)37-4)22-14-15-35-28(17-22)34-3/h10-17,24H,2,5-9,18H2,1,3-4H3,(H,34,35)
InChIKeyZSAIANLTJUPYMH-UHFFFAOYSA-N
XLogP8.41
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine 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 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine?
The IUPAC name of 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine (CID 89271438) is 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine?
The canonical SMILES for 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine is C=C(c1sc2c(F)ccc(F)c2c1C)N(Cc1cc(-c2ccnc(NC)c2)ccc1OC)C1CCCCC1.
What is the InChIKey of 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine?
The InChIKey is ZSAIANLTJUPYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3OS/c1-19-29-25(32)11-12-26(33)31(29)38-30(19)20(2)36(24-8-6-5-7-9-24)18-23-16-21(10-13-27(23)37-4)22-14-15-35-28(17-22)34-3/h10-17,24H,2,5-9,18H2,1,3-4H3,(H,34,35).
What are the key properties of 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine?
4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine has a molecular weight of 533.69 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 89271438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).