cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C22H20F3N7O3S — CID 134455295

About cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455295) has the molecular formula C22H20F3N7O3S and a molecular weight of 519.51 g/mol. Its IUPAC name is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 134455295
• Molecular Formula: C22H20F3N7O3S
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.13
• IUPAC Name: cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cn1cncc1-c1ccc(Nc2cc(NC(=O)[C@H]3C[C@H]3F)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C22H20F3N7O3S/c1-32-9-26-8-15(32)10-3-4-13(16(5-10)36(2,34)35)27-14-7-17(29-22(33)11-6-12(11)23)28-20-18(14)30-21(31-20)19(24)25/h3-5,7-9,11-12,19H,6H2,1-2H3,(H3,27,28,29,30,31,33)/t11-,12+/m0/s1
• InChIKey: WNCWVGCDYAUNCM-NWDGAFQWSA-N
• XLogP: 3.74
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455295) is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

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

The canonical SMILES for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is Cn1cncc1-c1ccc(Nc2cc(NC(=O)[C@H]3C[C@H]3F)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1.

What is the InChIKey of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is WNCWVGCDYAUNCM-NWDGAFQWSA-N. The full InChI is InChI=1S/C22H20F3N7O3S/c1-32-9-26-8-15(32)10-3-4-13(16(5-10)36(2,34)35)27-14-7-17(29-22(33)11-6-12(11)23)28-20-18(14)30-21(31-20)19(24)25/h3-5,7-9,11-12,19H,6H2,1-2H3,(H3,27,28,29,30,31,33)/t11-,12+/m0/s1.

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

cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).