(1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C22H19F4N7O3S — CID 134455391

About (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455391) has the molecular formula C22H19F4N7O3S and a molecular weight of 537.50 g/mol. Its IUPAC name is (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 134455391
• Molecular Formula: C22H19F4N7O3S
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.12
• IUPAC Name: (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: Cn1cnc(-c2ccc(Nc3cc(NC(=O)[C@H]4CC4(F)F)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C22H19F4N7O3S/c1-33-8-14(27-9-33)10-3-4-12(15(5-10)37(2,35)36)28-13-6-16(30-21(34)11-7-22(11,25)26)29-19-17(13)31-20(32-19)18(23)24/h3-6,8-9,11,18H,7H2,1-2H3,(H3,28,29,30,31,32,34)/t11-/m1/s1
• InChIKey: PFDMMMXMUCBXSJ-LLVKDONJSA-N
• XLogP: 4.04
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455391) is (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1cnc(-c2ccc(Nc3cc(NC(=O)[C@H]4CC4(F)F)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)c1.

What is the InChIKey of (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is PFDMMMXMUCBXSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19F4N7O3S/c1-33-8-14(27-9-33)10-3-4-12(15(5-10)37(2,35)36)28-13-6-16(30-21(34)11-7-22(11,25)26)29-19-17(13)31-20(32-19)18(23)24/h3-6,8-9,11,18H,7H2,1-2H3,(H3,28,29,30,31,32,34)/t11-/m1/s1.

What are the key properties of (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

(1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).