1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide

C88H91F4N16O14PS2 — CID 160953066

IUPAC1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESCC(C)N(C)c1nc2cc(C(=O)O)c(O)cc2n1-c1ccc(F)cc1.CC(C)Sc1nc2cc(P(=O)(O)O)c(C(C)C)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2-c1ccc(F)cc1.COc1cc2c(cc1C(N)=O)nc(N1CCOCC1)n2-c1cccnc1.COc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN2O3PS.C18H21FN4O2S.C18H18FN3O3.C18H19N5O3.C15H11FN2O3/c1-11(2)15-9-17-16(10-18(15)26(23,24)25)21-19(27-12(3)4)22(17)14-7-5-13(20)6-8-14;1-12(2)22(4)18-21-16-11-15(26(24,25)20-3)9-10-17(16)23(18)14-7-5-13(19)6-8-14;1-10(2)21(3)18-20-14-8-13(17(24)25)16(23)9-15(14)22(18)12-6-4-11(19)5-7-12;1-25-16-10-15-14(9-13(16)17(19)24)21-18(22-5-7-26-8-6-22)23(15)12-3-2-4-20-11-12;1-21-15-17-12-8-9(14(19)20)2-7-13(12)18(15)11-5-3-10(16)4-6-11/h5-12H,1-4H3,(H2,23,24,25);5-12,20H,1-4H3;4-10,23H,1-3H3,(H,24,25);2-4,9-11H,5-8H2,1H3,(H2,19,24);2-8H,1H3,(H,19,20)
InChIKeySWACRVIUZAWJEP-UHFFFAOYSA-N
MW1767.89 g/mol
LogP15.16
Rot. Bonds21

About 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide

1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 160953066) has the molecular formula C88H91F4N16O14PS2 and a molecular weight of 1767.89 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide
PubChem CID160953066
Molecular FormulaC88H91F4N16O14PS2
Molecular Weight1767.89 g/mol
Exact Mass1766.60
IUPAC Name1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESCC(C)N(C)c1nc2cc(C(=O)O)c(O)cc2n1-c1ccc(F)cc1.CC(C)Sc1nc2cc(P(=O)(O)O)c(C(C)C)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2-c1ccc(F)cc1.COc1cc2c(cc1C(N)=O)nc(N1CCOCC1)n2-c1cccnc1.COc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H22FN2O3PS.C18H21FN4O2S.C18H18FN3O3.C18H19N5O3.C15H11FN2O3/c1-11(2)15-9-17-16(10-18(15)26(23,24)25)21-19(27-12(3)4)22(17)14-7-5-13(20)6-8-14;1-12(2)22(4)18-21-16-11-15(26(24,25)20-3)9-10-17(16)23(18)14-7-5-13(19)6-8-14;1-10(2)21(3)18-20-14-8-13(17(24)25)16(23)9-15(14)22(18)12-6-4-11(19)5-7-12;1-25-16-10-15-14(9-13(16)17(19)24)21-18(22-5-7-26-8-6-22)23(15)12-3-2-4-20-11-12;1-21-15-17-12-8-9(14(19)20)2-7-13(12)18(15)11-5-3-10(16)4-6-11/h5-12H,1-4H3,(H2,23,24,25);5-12,20H,1-4H3;4-10,23H,1-3H3,(H,24,25);2-4,9-11H,5-8H2,1H3,(H2,19,24);2-8H,1H3,(H,19,20)
InChIKeySWACRVIUZAWJEP-UHFFFAOYSA-N
XLogP15.16
TPSA381.02 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.89
LogP ≤ 515.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide (CID 160953066) is 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide is CC(C)N(C)c1nc2cc(C(=O)O)c(O)cc2n1-c1ccc(F)cc1.CC(C)Sc1nc2cc(P(=O)(O)O)c(C(C)C)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2-c1ccc(F)cc1.COc1cc2c(cc1C(N)=O)nc(N1CCOCC1)n2-c1cccnc1.COc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide?
The InChIKey is SWACRVIUZAWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN2O3PS.C18H21FN4O2S.C18H18FN3O3.C18H19N5O3.C15H11FN2O3/c1-11(2)15-9-17-16(10-18(15)26(23,24)25)21-19(27-12(3)4)22(17)14-7-5-13(20)6-8-14;1-12(2)22(4)18-21-16-11-15(26(24,25)20-3)9-10-17(16)23(18)14-7-5-13(19)6-8-14;1-10(2)21(3)18-20-14-8-13(17(24)25)16(23)9-15(14)22(18)12-6-4-11(19)5-7-12;1-25-16-10-15-14(9-13(16)17(19)24)21-18(22-5-7-26-8-6-22)23(15)12-3-2-4-20-11-12;1-21-15-17-12-8-9(14(19)20)2-7-13(12)18(15)11-5-3-10(16)4-6-11/h5-12H,1-4H3,(H2,23,24,25);5-12,20H,1-4H3;4-10,23H,1-3H3,(H,24,25);2-4,9-11H,5-8H2,1H3,(H2,19,24);2-8H,1H3,(H,19,20).
What are the key properties of 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide?
1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 1767.89 g/mol, XLogP of 15.16, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-hydroxy-2-[methyl(propan-2-yl)amino]benzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-2-methoxybenzimidazole-5-carboxylic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]benzimidazole-5-sulfonamide;[1-(4-fluorophenyl)-6-propan-2-yl-2-propan-2-ylsulfanylbenzimidazol-5-yl]phosphonic acid;6-methoxy-2-morpholin-4-yl-1-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 160953066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).