cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane

C79H85F9N18O12S5 — CID 159712933

About cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane

cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane (PubChem CID 159712933) has the molecular formula C79H85F9N18O12S5 and a molecular weight of 1809.98 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane
• PubChem CID: 159712933
• Molecular Formula: C79H85F9N18O12S5
• Molecular Weight: 1809.98 g/mol
• Exact Mass: 1808.51
• IUPAC Name: cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane
• SMILES: Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(N)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.O=C(O)[C@@H]1C[C@@H]1F.S.S
• InChI: InChI=1S/C28H29F3N6O4S.C24H22F3N5O3S.C23H25F2N7O3S.C4H5FO2.2H2S/c1-36-13-21(32-14-36)15-6-7-19(23(9-15)42(2,39)40)34-20-10-16(11-22(38)17-12-18(17)29)33-27-25(20)35-28(26(30)31)37(27)24-5-3-4-8-41-24;1-32-10-20(28-11-32)12-3-4-16(22(5-12)36(2,34)35)30-17-6-13(7-21(33)14-8-15(14)25)29-18-9-19(24(26)27)31-23(17)18;1-31-11-16(27-12-31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(26)29-22-20(15)30-23(21(24)25)32(22)19-5-3-4-8-35-19;5-3-1-2(3)4(6)7;;/h6-7,9-10,13-14,17-18,24,26H,3-5,8,11-12H2,1-2H3,(H,33,34);3-6,10-11,14-15,24H,7-9H2,1-2H3,(H,29,30);6-7,9-12,19,21H,3-5,8H2,1-2H3,(H3,26,28,29);2-3H,1H2,(H,6,7);2*1H2/t17-,18+,24?;14-,15+;;2-,3+;;/m11.1../s1
• InChIKey: MZBLREUDDGZXAQ-XTSRGNGRSA-N
• XLogP: 13.93
• TPSA: 394.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.98
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane?

The IUPAC name of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane (CID 159712933) is cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane.

What is the SMILES notation for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane?

The canonical SMILES for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane is Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@@H]4C[C@@H]4F)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(N)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1.O=C(O)[C@@H]1C[C@@H]1F.S.S.

What is the InChIKey of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane?

The InChIKey is MZBLREUDDGZXAQ-XTSRGNGRSA-N. The full InChI is InChI=1S/C28H29F3N6O4S.C24H22F3N5O3S.C23H25F2N7O3S.C4H5FO2.2H2S/c1-36-13-21(32-14-36)15-6-7-19(23(9-15)42(2,39)40)34-20-10-16(11-22(38)17-12-18(17)29)33-27-25(20)35-28(26(30)31)37(27)24-5-3-4-8-41-24;1-32-10-20(28-11-32)12-3-4-16(22(5-12)36(2,34)35)30-17-6-13(7-21(33)14-8-15(14)25)29-18-9-19(24(26)27)31-23(17)18;1-31-11-16(27-12-31)13-6-7-14(17(9-13)36(2,33)34)28-15-10-18(26)29-22-20(15)30-23(21(24)25)32(22)19-5-3-4-8-35-19;5-3-1-2(3)4(6)7;;/h6-7,9-10,13-14,17-18,24,26H,3-5,8,11-12H2,1-2H3,(H,33,34);3-6,10-11,14-15,24H,7-9H2,1-2H3,(H,29,30);6-7,9-12,19,21H,3-5,8H2,1-2H3,(H3,26,28,29);2-3H,1H2,(H,6,7);2*1H2/t17-,18+,24?;14-,15+;;2-,3+;;/m11.1../s1.

What are the key properties of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane?

cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane has a molecular weight of 1809.98 g/mol, XLogP of 13.93, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-[2-(difluoromethyl)-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone;2-(difluoromethyl)-7-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine;sulfane is sourced from PubChem (CID 159712933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).