2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

C114H108Br2ClF14N31O9S2 — CID 167619514

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C24H16F5N5O.C24H25F3N6O3S.2C23H22BrF3N6O.C20H23ClN8O3S/c25-15-5-1-13(2-6-15)3-8-17-21(19-9-4-14(12-30-19)24(27,28)29)33-34(22(17)35)23-31-18-10-7-16(26)11-20(18)32-23;1-37(35,36)32-12-10-15(11-13-32)6-8-17-21(20-9-7-16(14-28-20)24(25,26)27)31-33(22(17)34)23-29-18-4-2-3-5-19(18)30-23;2*24-15-3-6-17-19(11-15)31-22(30-17)33-21(34)16(4-1-13-7-9-28-10-8-13)20(32-33)18-5-2-14(12-29-18)23(25,26)27;1-33(31,32)27-9-4-13(5-10-27)18-15(6-11-28-22-7-8-23-28)19(30)29(26-18)20-24-16-3-2-14(21)12-17(16)25-20/h1-2,4-7,9-12,33H,3,8H2,(H,31,32);2-5,7,9,14-15,31H,6,8,10-13H2,1H3,(H,29,30);2*2-3,5-6,11-13,28,32H,1,4,7-10H2,(H,30,31);2-3,7-8,12-13,26H,4-6,9-11H2,1H3,(H,24,25)
InChIKeyTYFYLJIRLDJBCS-UHFFFAOYSA-N
MW2581.69 g/mol
LogP20.22
Rot. Bonds27

About 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 167619514) has the molecular formula C114H108Br2ClF14N31O9S2 and a molecular weight of 2581.69 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID167619514
Molecular FormulaC114H108Br2ClF14N31O9S2
Molecular Weight2581.69 g/mol
Exact Mass2577.62
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C24H16F5N5O.C24H25F3N6O3S.2C23H22BrF3N6O.C20H23ClN8O3S/c25-15-5-1-13(2-6-15)3-8-17-21(19-9-4-14(12-30-19)24(27,28)29)33-34(22(17)35)23-31-18-10-7-16(26)11-20(18)32-23;1-37(35,36)32-12-10-15(11-13-32)6-8-17-21(20-9-7-16(14-28-20)24(25,26)27)31-33(22(17)34)23-29-18-4-2-3-5-19(18)30-23;2*24-15-3-6-17-19(11-15)31-22(30-17)33-21(34)16(4-1-13-7-9-28-10-8-13)20(32-33)18-5-2-14(12-29-18)23(25,26)27;1-33(31,32)27-9-4-13(5-10-27)18-15(6-11-28-22-7-8-23-28)19(30)29(26-18)20-24-16-3-2-14(21)12-17(16)25-20/h1-2,4-7,9-12,33H,3,8H2,(H,31,32);2-5,7,9,14-15,31H,6,8,10-13H2,1H3,(H,29,30);2*2-3,5-6,11-13,28,32H,1,4,7-10H2,(H,30,31);2-3,7-8,12-13,26H,4-6,9-11H2,1H3,(H,24,25)
InChIKeyTYFYLJIRLDJBCS-UHFFFAOYSA-N
XLogP20.22
TPSA513.44 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002581.69
LogP ≤ 520.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-5-(5-bromo-3-pyridinyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-3-yl-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167632416

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 167619514) is 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is TYFYLJIRLDJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O.C24H25F3N6O3S.2C23H22BrF3N6O.C20H23ClN8O3S/c25-15-5-1-13(2-6-15)3-8-17-21(19-9-4-14(12-30-19)24(27,28)29)33-34(22(17)35)23-31-18-10-7-16(26)11-20(18)32-23;1-37(35,36)32-12-10-15(11-13-32)6-8-17-21(20-9-7-16(14-28-20)24(25,26)27)31-33(22(17)34)23-29-18-4-2-3-5-19(18)30-23;2*24-15-3-6-17-19(11-15)31-22(30-17)33-21(34)16(4-1-13-7-9-28-10-8-13)20(32-33)18-5-2-14(12-29-18)23(25,26)27;1-33(31,32)27-9-4-13(5-10-27)18-15(6-11-28-22-7-8-23-28)19(30)29(26-18)20-24-16-3-2-14(21)12-17(16)25-20/h1-2,4-7,9-12,33H,3,8H2,(H,31,32);2-5,7,9,14-15,31H,6,8,10-13H2,1H3,(H,29,30);2*2-3,5-6,11-13,28,32H,1,4,7-10H2,(H,30,31);2-3,7-8,12-13,26H,4-6,9-11H2,1H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 2581.69 g/mol, XLogP of 20.22, 27 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;bis(2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one);2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167619514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).