3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate

C107H89ClF8N8O27 — CID 158125066

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate (PubChem CID 158125066) has the molecular formula C107H89ClF8N8O27 and a molecular weight of 2106.35 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate
• PubChem CID: 158125066
• Molecular Formula: C107H89ClF8N8O27
• Molecular Weight: 2106.35 g/mol
• Exact Mass: 2104.54
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.COC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.COC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2CO)c1
• InChI: InChI=1S/C29H26F2N2O7.C25H18F2N2O7.C24H18F2N2O6.C18H20N2O4.C11H7ClF2O3/c1-27(2,3)40-24(34)17-7-5-6-16(14-17)23-19(25(35)37-4)9-11-22(32-23)33-26(36)28(12-13-28)18-8-10-20-21(15-18)39-29(30,31)38-20;1-34-22(32)16-6-8-19(28-20(16)13-3-2-4-14(11-13)21(30)31)29-23(33)24(9-10-24)15-5-7-17-18(12-15)36-25(26,27)35-17;25-24(26)33-17-6-5-16(11-18(17)34-24)23(8-9-23)22(32)28-19-7-4-15(12-29)20(27-19)13-2-1-3-14(10-13)21(30)31;1-18(2,3)24-16(21)12-7-5-6-11(10-12)15-13(17(22)23-4)8-9-14(19)20-15;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7/h5-11,14-15H,12-13H2,1-4H3,(H,32,33,36);2-8,11-12H,9-10H2,1H3,(H,30,31)(H,28,29,33);1-7,10-11,29H,8-9,12H2,(H,30,31)(H,27,28,32);5-10H,1-4H3,(H2,19,20);1-2,5H,3-4H2
• InChIKey: FSBKDODRVQXLLZ-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 482.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.35
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate (CID 158125066) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate.

What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.COC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.COC(=O)c1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2CO)c1.

What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The InChIKey is FSBKDODRVQXLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O7.C25H18F2N2O7.C24H18F2N2O6.C18H20N2O4.C11H7ClF2O3/c1-27(2,3)40-24(34)17-7-5-6-16(14-17)23-19(25(35)37-4)9-11-22(32-23)33-26(36)28(12-13-28)18-8-10-20-21(15-18)39-29(30,31)38-20;1-34-22(32)16-6-8-19(28-20(16)13-3-2-4-14(11-13)21(30)31)29-23(33)24(9-10-24)15-5-7-17-18(12-15)36-25(26,27)35-17;25-24(26)33-17-6-5-16(11-18(17)34-24)23(8-9-23)22(32)28-19-7-4-15(12-29)20(27-19)13-2-1-3-14(10-13)21(30)31;1-18(2,3)24-16(21)12-7-5-6-11(10-12)15-13(17(22)23-4)8-9-14(19)20-15;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7/h5-11,14-15H,12-13H2,1-4H3,(H,32,33,36);2-8,11-12H,9-10H2,1H3,(H,30,31)(H,28,29,33);1-7,10-11,29H,8-9,12H2,(H,30,31)(H,27,28,32);5-10H,1-4H3,(H2,19,20);1-2,5H,3-4H2.

What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate has a molecular weight of 2106.35 g/mol, XLogP of 19.52, 23 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxycarbonyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;methyl 6-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate;methyl 6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 158125066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).