1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide

C20H19F3N6OS — CID 162587469

About 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide

1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 162587469) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide
• PubChem CID: 162587469
• Molecular Formula: C20H19F3N6OS
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.13
• IUPAC Name: 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide
• SMILES: CC1CC(Nc2ncc(CNC(=O)c3cc4c(cn3)ncn4C)s2)=CC=C1C(F)(F)F
• InChI: InChI=1S/C20H19F3N6OS/c1-11-5-12(3-4-14(11)20(21,22)23)28-19-26-8-13(31-19)7-25-18(30)15-6-17-16(9-24-15)27-10-29(17)2/h3-4,6,8-11H,5,7H2,1-2H3,(H,25,30)(H,26,28)
• InChIKey: JMIGCCKHIPUVSL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide?

The IUPAC name of 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 162587469) is 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide.

What is the SMILES notation for 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide?

The canonical SMILES for 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide is CC1CC(Nc2ncc(CNC(=O)c3cc4c(cn3)ncn4C)s2)=CC=C1C(F)(F)F.

What is the InChIKey of 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide?

The InChIKey is JMIGCCKHIPUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-11-5-12(3-4-14(11)20(21,22)23)28-19-26-8-13(31-19)7-25-18(30)15-6-17-16(9-24-15)27-10-29(17)2/h3-4,6,8-11H,5,7H2,1-2H3,(H,25,30)(H,26,28).

What are the key properties of 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide?

1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[2-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-1,3-thiazol-5-yl]methyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 162587469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).