tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane

C82H77ClF6N6O15 — CID 158980323

About tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane

tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane (PubChem CID 158980323) has the molecular formula C82H77ClF6N6O15 and a molecular weight of 1535.99 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane
• PubChem CID: 158980323
• Molecular Formula: C82H77ClF6N6O15
• Molecular Weight: 1535.99 g/mol
• Exact Mass: 1534.50
• IUPAC Name: tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane
• SMILES: CC.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.Cc1ccc(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
• InChI: InChI=1S/C28H26F2N2O5.C24H18F2N2O5.C17H20N2O2.C11H7ClF2O3.C2H6/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20;1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;1-2/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34);2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);5-10H,1-4H3,(H2,18,19);1-2,5H,3-4H2;1-2H3
• InChIKey: JOXKDHCDFHZRFX-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 285.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.99
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane?

The IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane (CID 158980323) is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane.

What is the SMILES notation for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane?

The canonical SMILES for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane is CC.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1.Cc1ccc(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.

What is the InChIKey of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane?

The InChIKey is JOXKDHCDFHZRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O5.C24H18F2N2O5.C17H20N2O2.C11H7ClF2O3.C2H6/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20;1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;1-2/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34);2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);5-10H,1-4H3,(H2,18,19);1-2,5H,3-4H2;1-2H3.

What are the key properties of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane?

tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane has a molecular weight of 1535.99 g/mol, XLogP of 18.18, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;ethane is sourced from PubChem (CID 158980323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).