N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C104H109F4N21O12S — CID 167679667

IUPACN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.CC(C)COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(CNS(=O)(=O)c2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C27H30FN5O3.C25H26FN5O3.C24H21FN6O3S/c1-18(2)17-37-28(36)33-15-13-20(14-16-33)25-22(12-9-19-7-10-21(29)11-8-19)26(35)34(32-25)27-30-23-5-3-4-6-24(23)31-27;1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25;1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24;25-17-10-7-16(8-11-17)9-12-19-22(15-27-35(33,34)18-4-3-13-26-14-18)30-31(23(19)32)24-28-20-5-1-2-6-21(20)29-24/h3-8,10-11,18,20,32H,9,12-17H2,1-2H3,(H,30,31);4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30);2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28);1-8,10-11,13-14,27,30H,9,12,15H2,(H,28,29)
InChIKeyIYWDTIUAFMEIAA-UHFFFAOYSA-N
MW1953.21 g/mol
LogP16.73
Rot. Bonds25

About N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167679667) has the molecular formula C104H109F4N21O12S and a molecular weight of 1953.21 g/mol. Its IUPAC name is N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID167679667
Molecular FormulaC104H109F4N21O12S
Molecular Weight1953.21 g/mol
Exact Mass1951.82
IUPAC NameN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.CC(C)COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(CNS(=O)(=O)c2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C27H30FN5O3.C25H26FN5O3.C24H21FN6O3S/c1-18(2)17-37-28(36)33-15-13-20(14-16-33)25-22(12-9-19-7-10-21(29)11-8-19)26(35)34(32-25)27-30-23-5-3-4-6-24(23)31-27;1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25;1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24;25-17-10-7-16(8-11-17)9-12-19-22(15-27-35(33,34)18-4-3-13-26-14-18)30-31(23(19)32)24-28-20-5-1-2-6-21(20)29-24/h3-8,10-11,18,20,32H,9,12-17H2,1-2H3,(H,30,31);4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30);2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28);1-8,10-11,13-14,27,30H,9,12,15H2,(H,28,29)
InChIKeyIYWDTIUAFMEIAA-UHFFFAOYSA-N
XLogP16.73
TPSA413.56 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001953.21
LogP ≤ 516.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167679667) is N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.CC(C)COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(CNS(=O)(=O)c2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IYWDTIUAFMEIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3.C27H30FN5O3.C25H26FN5O3.C24H21FN6O3S/c1-18(2)17-37-28(36)33-15-13-20(14-16-33)25-22(12-9-19-7-10-21(29)11-8-19)26(35)34(32-25)27-30-23-5-3-4-6-24(23)31-27;1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25;1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24;25-17-10-7-16(8-11-17)9-12-19-22(15-27-35(33,34)18-4-3-13-26-14-18)30-31(23(19)32)24-28-20-5-1-2-6-21(20)29-24/h3-8,10-11,18,20,32H,9,12-17H2,1-2H3,(H,30,31);4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30);2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28);1-8,10-11,13-14,27,30H,9,12,15H2,(H,28,29).
What are the key properties of N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1953.21 g/mol, XLogP of 16.73, 25 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167679667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).