2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C22H21F2N7O3S — CID 134455313

About 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455313) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 134455313
• Molecular Formula: C22H21F2N7O3S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc2nc(NC(=O)C3CC3(F)F)cc(Nc3ccc(-c4cncn4C)cc3S(C)(=O)=O)c2[nH]1
• InChI: InChI=1S/C22H21F2N7O3S/c1-11-26-19-15(7-18(29-20(19)27-11)30-21(32)13-8-22(13,23)24)28-14-5-4-12(6-17(14)35(3,33)34)16-9-25-10-31(16)2/h4-7,9-10,13H,8H2,1-3H3,(H3,26,27,28,29,30,32)
• InChIKey: DJVFKLAFFJEQEM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455313) is 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)C3CC3(F)F)cc(Nc3ccc(-c4cncn4C)cc3S(C)(=O)=O)c2[nH]1.

What is the InChIKey of 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

The InChIKey is DJVFKLAFFJEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-11-26-19-15(7-18(29-20(19)27-11)30-21(32)13-8-22(13,23)24)28-14-5-4-12(6-17(14)35(3,33)34)16-9-25-10-31(16)2/h4-7,9-10,13H,8H2,1-3H3,(H3,26,27,28,29,30,32).

What are the key properties of 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?

2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[2-methyl-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).