4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate

C84H87BrF12N12O19S2 — CID 164998868

IUPAC4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)O)cc21.CC1(N)CCS(=O)(=O)CC1.COC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C)c(=O)n2-c1cc(OC(F)F)ncc1F.Fc1cnc(OC(F)F)cc1Br
InChIInChI=1S/C24H26F3N3O5S.C18H16F3N3O4.C17H14F3N3O4.C13H15NO3.C6H3BrF3NO.C6H13NO2S/c1-14(2)29-19-10-15(20(31)12-24(3)6-8-36(33,34)9-7-24)4-5-17(19)30(23(29)32)18-11-21(35-22(26)27)28-13-16(18)25;1-9(2)23-14-6-10(16(25)27-3)4-5-12(14)24(18(23)26)13-7-15(28-17(20)21)22-8-11(13)19;1-8(2)22-13-5-9(15(24)25)3-4-11(13)23(17(22)26)12-6-14(27-16(19)20)21-7-10(12)18;1-8(2)14-11-6-10(13(16)17-3)5-4-9(11)7-12(14)15;7-3-1-5(12-6(9)10)11-2-4(3)8;1-6(7)2-4-10(8,9)5-3-6/h4-5,10-11,13-14,22H,6-9,12H2,1-3H3;4-9,17H,1-3H3;3-8,16H,1-2H3,(H,24,25);4-6,8H,7H2,1-3H3;1-2,6H;2-5,7H2,1H3
InChIKeyHYEQRJPWEAZPCQ-UHFFFAOYSA-N
MW1940.70 g/mol
LogP15.07
Rot. Bonds21

About 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate

4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate (PubChem CID 164998868) has the molecular formula C84H87BrF12N12O19S2 and a molecular weight of 1940.70 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate
PubChem CID164998868
Molecular FormulaC84H87BrF12N12O19S2
Molecular Weight1940.70 g/mol
Exact Mass1938.46
IUPAC Name4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)O)cc21.CC1(N)CCS(=O)(=O)CC1.COC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C)c(=O)n2-c1cc(OC(F)F)ncc1F.Fc1cnc(OC(F)F)cc1Br
InChIInChI=1S/C24H26F3N3O5S.C18H16F3N3O4.C17H14F3N3O4.C13H15NO3.C6H3BrF3NO.C6H13NO2S/c1-14(2)29-19-10-15(20(31)12-24(3)6-8-36(33,34)9-7-24)4-5-17(19)30(23(29)32)18-11-21(35-22(26)27)28-13-16(18)25;1-9(2)23-14-6-10(16(25)27-3)4-5-12(14)24(18(23)26)13-7-15(28-17(20)21)22-8-11(13)19;1-8(2)22-13-5-9(15(24)25)3-4-11(13)23(17(22)26)12-6-14(27-16(19)20)21-7-10(12)18;1-8(2)14-11-6-10(13(16)17-3)5-4-9(11)7-12(14)15;7-3-1-5(12-6(9)10)11-2-4(3)8;1-6(7)2-4-10(8,9)5-3-6/h4-5,10-11,13-14,22H,6-9,12H2,1-3H3;4-9,17H,1-3H3;3-8,16H,1-2H3,(H,24,25);4-6,8H,7H2,1-3H3;1-2,6H;2-5,7H2,1H3
InChIKeyHYEQRJPWEAZPCQ-UHFFFAOYSA-N
XLogP15.07
TPSA390.85 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.70
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Analyze 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate (CID 164998868) is 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate is CC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.CC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)O)cc21.CC1(N)CCS(=O)(=O)CC1.COC(=O)c1ccc2c(c1)N(C(C)C)C(=O)C2.COC(=O)c1ccc2c(c1)n(C(C)C)c(=O)n2-c1cc(OC(F)F)ncc1F.Fc1cnc(OC(F)F)cc1Br.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate?
The InChIKey is HYEQRJPWEAZPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S.C18H16F3N3O4.C17H14F3N3O4.C13H15NO3.C6H3BrF3NO.C6H13NO2S/c1-14(2)29-19-10-15(20(31)12-24(3)6-8-36(33,34)9-7-24)4-5-17(19)30(23(29)32)18-11-21(35-22(26)27)28-13-16(18)25;1-9(2)23-14-6-10(16(25)27-3)4-5-12(14)24(18(23)26)13-7-15(28-17(20)21)22-8-11(13)19;1-8(2)22-13-5-9(15(24)25)3-4-11(13)23(17(22)26)12-6-14(27-16(19)20)21-7-10(12)18;1-8(2)14-11-6-10(13(16)17-3)5-4-9(11)7-12(14)15;7-3-1-5(12-6(9)10)11-2-4(3)8;1-6(7)2-4-10(8,9)5-3-6/h4-5,10-11,13-14,22H,6-9,12H2,1-3H3;4-9,17H,1-3H3;3-8,16H,1-2H3,(H,24,25);4-6,8H,7H2,1-3H3;1-2,6H;2-5,7H2,1H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate?
4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate has a molecular weight of 1940.70 g/mol, XLogP of 15.07, 21 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate is sourced from PubChem (CID 164998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).