5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C30H33F2N5O3S — CID 58465058

About 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58465058) has the molecular formula C30H33F2N5O3S and a molecular weight of 581.69 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 58465058
• Molecular Formula: C30H33F2N5O3S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.23
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCC2CCC(c3c(NC(=O)c4nc(-c5c(F)cccc5F)sc4N)cnn3C)CC2)c(OC)c1
• InChI: InChI=1S/C30H33F2N5O3S/c1-37-27(19-11-8-17(9-12-19)7-10-18-13-14-20(39-2)15-24(18)40-3)23(16-34-37)35-29(38)26-28(33)41-30(36-26)25-21(31)5-4-6-22(25)32/h4-6,13-17,19H,7-12,33H2,1-3H3,(H,35,38)
• InChIKey: VXXRKJLNUGBOKN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 58465058) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(CCC2CCC(c3c(NC(=O)c4nc(-c5c(F)cccc5F)sc4N)cnn3C)CC2)c(OC)c1.

What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is VXXRKJLNUGBOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3S/c1-37-27(19-11-8-17(9-12-19)7-10-18-13-14-20(39-2)15-24(18)40-3)23(16-34-37)35-29(38)26-28(33)41-30(36-26)25-21(31)5-4-6-22(25)32/h4-6,13-17,19H,7-12,33H2,1-3H3,(H,35,38).

What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?

5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-[4-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexyl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58465058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).