5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C20H21F2N7OS — CID 163698694

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 163698694) has the molecular formula C20H21F2N7OS and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 163698694
• Molecular Formula: C20H21F2N7OS
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.15
• IUPAC Name: 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: [H]/N=C1\CCC[C@@H](Nc2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1
• InChI: InChI=1S/C20H21F2N7OS/c1-29-18(26-11-5-2-4-10(23)8-11)14(9-25-29)27-19(30)16-17(24)31-20(28-16)15-12(21)6-3-7-13(15)22/h3,6-7,9,11,23,26H,2,4-5,8,24H2,1H3,(H,27,30)/b23-10+/t11-/m1/s1
• InChIKey: JZCBHRXIHGCXRS-QQUGTJAQSA-N
• XLogP: 4.03
• TPSA: 121.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 163698694) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is [H]/N=C1\CCC[C@@H](Nc2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1.

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

The InChIKey is JZCBHRXIHGCXRS-QQUGTJAQSA-N. The full InChI is InChI=1S/C20H21F2N7OS/c1-29-18(26-11-5-2-4-10(23)8-11)14(9-25-29)27-19(30)16-17(24)31-20(28-16)15-12(21)6-3-7-13(15)22/h3,6-7,9,11,23,26H,2,4-5,8,24H2,1H3,(H,27,30)/b23-10+/t11-/m1/s1.

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 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-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163698694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).