N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

C109H111BrF5N21O14S3 — CID 167622248

IUPACN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.O=C(OCc1ccccc1)N1CCCC(Cc2[nH]n(C3=Nc4ccccc4C3)c(=O)c2CCc2ccc(F)cc2)C1.O=c1c(CCc2ccc(F)cc2)c(CNS(=O)(=O)c2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C33H33FN4O3.C28H33N5O5S.C24H24BrF3N6O3S.C24H21FN6O3S/c34-27-15-12-23(13-16-27)14-17-28-30(36-38(32(28)39)31-20-26-10-4-5-11-29(26)35-31)19-25-9-6-18-37(21-25)33(40)41-22-24-7-2-1-3-8-24;1-28(2,36)26(35)32-15-13-18(14-16-32)11-12-21-24(19-7-6-8-20(17-19)39(3,37)38)31-33(25(21)34)27-29-22-9-4-5-10-23(22)30-27;1-38(36,37)33-10-8-14(9-11-33)2-5-17-21(19-6-3-15(13-29-19)24(26,27)28)32-34(22(17)35)23-30-18-7-4-16(25)12-20(18)31-23;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/h1-5,7-8,10-13,15-16,25,36H,6,9,14,17-22H2;4-10,17-18,31,36H,11-16H2,1-3H3,(H,29,30);3-4,6-7,12-14,32H,2,5,8-11H2,1H3,(H,30,31);1-8,10-11,13-14,27,30H,9,12,15H2,(H,28,29)
InChIKeyRNRRTVSMABLUTB-UHFFFAOYSA-N
MW2210.31 g/mol
LogP16.21
Rot. Bonds28

About N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 167622248) has the molecular formula C109H111BrF5N21O14S3 and a molecular weight of 2210.31 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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound NameN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID167622248
Molecular FormulaC109H111BrF5N21O14S3
Molecular Weight2210.31 g/mol
Exact Mass2207.69
IUPAC NameN-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.O=C(OCc1ccccc1)N1CCCC(Cc2[nH]n(C3=Nc4ccccc4C3)c(=O)c2CCc2ccc(F)cc2)C1.O=c1c(CCc2ccc(F)cc2)c(CNS(=O)(=O)c2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C33H33FN4O3.C28H33N5O5S.C24H24BrF3N6O3S.C24H21FN6O3S/c34-27-15-12-23(13-16-27)14-17-28-30(36-38(32(28)39)31-20-26-10-4-5-11-29(26)35-31)19-25-9-6-18-37(21-25)33(40)41-22-24-7-2-1-3-8-24;1-28(2,36)26(35)32-15-13-18(14-16-32)11-12-21-24(19-7-6-8-20(17-19)39(3,37)38)31-33(25(21)34)27-29-22-9-4-5-10-23(22)30-27;1-38(36,37)33-10-8-14(9-11-33)2-5-17-21(19-6-3-15(13-29-19)24(26,27)28)32-34(22(17)35)23-30-18-7-4-16(25)12-20(18)31-23;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/h1-5,7-8,10-13,15-16,25,36H,6,9,14,17-22H2;4-10,17-18,31,36H,11-16H2,1-3H3,(H,29,30);3-4,6-7,12-14,32H,2,5,8-11H2,1H3,(H,30,31);1-8,10-11,13-14,27,30H,9,12,15H2,(H,28,29)
InChIKeyRNRRTVSMABLUTB-UHFFFAOYSA-N
XLogP16.21
TPSA463.11 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.31
LogP ≤ 516.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one 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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 167622248) is N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.O=C(OCc1ccccc1)N1CCCC(Cc2[nH]n(C3=Nc4ccccc4C3)c(=O)c2CCc2ccc(F)cc2)C1.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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is RNRRTVSMABLUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3.C28H33N5O5S.C24H24BrF3N6O3S.C24H21FN6O3S/c34-27-15-12-23(13-16-27)14-17-28-30(36-38(32(28)39)31-20-26-10-4-5-11-29(26)35-31)19-25-9-6-18-37(21-25)33(40)41-22-24-7-2-1-3-8-24;1-28(2,36)26(35)32-15-13-18(14-16-32)11-12-21-24(19-7-6-8-20(17-19)39(3,37)38)31-33(25(21)34)27-29-22-9-4-5-10-23(22)30-27;1-38(36,37)33-10-8-14(9-11-33)2-5-17-21(19-6-3-15(13-29-19)24(26,27)28)32-34(22(17)35)23-30-18-7-4-16(25)12-20(18)31-23;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/h1-5,7-8,10-13,15-16,25,36H,6,9,14,17-22H2;4-10,17-18,31,36H,11-16H2,1-3H3,(H,29,30);3-4,6-7,12-14,32H,2,5,8-11H2,1H3,(H,30,31);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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 2210.31 g/mol, XLogP of 16.21, 28 rotatable bonds, 9 hydrogen bond donors, and 24 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;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;benzyl 3-[[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-(6-bromo-1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167622248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).