2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C97H90F6N20O6 — CID 167654454

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)c(F)c2)c(-c2cnccn2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCNCC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C24H18F2N4O.C23H24FN5O.C22H16F2N6O/c1-28(2,3)37-27(36)33-16-14-19(15-17-33)24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26;25-17-11-8-15(9-12-17)10-13-19-22(16-4-3-5-18(26)14-16)29-30(23(19)31)24-27-20-6-1-2-7-21(20)28-24;24-17-8-5-15(6-9-17)7-10-18-21(16-11-13-25-14-12-16)28-29(22(18)30)23-26-19-3-1-2-4-20(19)27-23;23-15-8-6-13(11-16(15)24)5-7-14-20(19-12-25-9-10-26-19)29-30(21(14)31)22-27-17-3-1-2-4-18(17)28-22/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31);1-9,11-12,14,29H,10,13H2,(H,27,28);1-6,8-9,16,25,28H,7,10-14H2,(H,26,27);1-4,6,8-12,29H,5,7H2,(H,27,28)
InChIKeyXRSBKVCMPFUJSD-UHFFFAOYSA-N
MW1745.91 g/mol
LogP16.85
Rot. Bonds20

About 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167654454) has the molecular formula C97H90F6N20O6 and a molecular weight of 1745.91 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID167654454
Molecular FormulaC97H90F6N20O6
Molecular Weight1745.91 g/mol
Exact Mass1744.73
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)c(F)c2)c(-c2cnccn2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCNCC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C24H18F2N4O.C23H24FN5O.C22H16F2N6O/c1-28(2,3)37-27(36)33-16-14-19(15-17-33)24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26;25-17-11-8-15(9-12-17)10-13-19-22(16-4-3-5-18(26)14-16)29-30(23(19)31)24-27-20-6-1-2-7-21(20)28-24;24-17-8-5-15(6-9-17)7-10-18-21(16-11-13-25-14-12-16)28-29(22(18)30)23-26-19-3-1-2-4-20(19)27-23;23-15-8-6-13(11-16(15)24)5-7-14-20(19-12-25-9-10-26-19)29-30(21(14)31)22-27-17-3-1-2-4-18(17)28-22/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31);1-9,11-12,14,29H,10,13H2,(H,27,28);1-6,8-9,16,25,28H,7,10-14H2,(H,26,27);1-4,6,8-12,29H,5,7H2,(H,27,28)
InChIKeyXRSBKVCMPFUJSD-UHFFFAOYSA-N
XLogP16.85
TPSA333.23 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001745.91
LogP ≤ 516.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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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Related Compounds

1-[4-[2-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-[5-(trifluoromethyl)-2-pyridyl]pyrazol-4-yl]ethyl]-1-piperidyl]ethanone
CID 146568895
methyl 4-[2-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-[5-(trifluoromethyl)-2-pyridyl]pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 146568897
tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569099
tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569100
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 155924545
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-3-one
CID 155924956
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
CID 155925451
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]-1H-pyrazol-3-one
CID 155925826
2-(1H-benzimidazol-2-ylamino)-3-[[4-[[2-(1H-benzimidazol-2-ylamino)-5-oxo-4,4-dipyridin-2-ylimidazolidin-1-yl]methyl]phenyl]methyl]-5,5-dipyridin-2-ylimidazolidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 88173298
N-(3-aminopropyl)-N-(1H-benzimidazol-2-ylmethyl)-4-[2-(benzylamino)ethyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(benzylamino)methyl]-N-methylbenzamide;4-N-(1H-benzimidazol-2-ylmethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide;N-benzyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzamide;N,N-dibenzyl-4-[(pyrimidin-2-ylamino)methyl]benzamide;N,N-dibenzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 157116976
2-[(1S)-1-(1H-benzimidazol-4-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]quinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(1H-pyrrolo[3,2-c]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 162147553
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 166041565

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167654454) is 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)c(F)c2)c(-c2cnccn2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCNCC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is XRSBKVCMPFUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3.C24H18F2N4O.C23H24FN5O.C22H16F2N6O/c1-28(2,3)37-27(36)33-16-14-19(15-17-33)24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26;25-17-11-8-15(9-12-17)10-13-19-22(16-4-3-5-18(26)14-16)29-30(23(19)31)24-27-20-6-1-2-7-21(20)28-24;24-17-8-5-15(6-9-17)7-10-18-21(16-11-13-25-14-12-16)28-29(22(18)30)23-26-19-3-1-2-4-20(19)27-23;23-15-8-6-13(11-16(15)24)5-7-14-20(19-12-25-9-10-26-19)29-30(21(14)31)22-27-17-3-1-2-4-18(17)28-22/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31);1-9,11-12,14,29H,10,13H2,(H,27,28);1-6,8-9,16,25,28H,7,10-14H2,(H,26,27);1-4,6,8-12,29H,5,7H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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 1745.91 g/mol, XLogP of 16.85, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(3,4-difluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;tert-butyl 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 167654454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).