2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one

C54H59F2N11O6 — CID 167562597

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.O=C(CN1CCOCC1)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C28H31FN6O3.C26H28FN5O3/c29-20-10-7-19(8-11-20)9-12-21-26(24-6-3-13-34(24)25(36)18-33-14-16-38-17-15-33)32-35(27(21)37)28-30-22-4-1-2-5-23(22)31-28;1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h1-2,4-5,7-8,10-11,24,32H,3,6,9,12-18H2,(H,30,31);3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29)
InChIKeyASOHJLFRPMOVKG-UHFFFAOYSA-N
MW996.13 g/mol
LogP6.36
Rot. Bonds13

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (PubChem CID 167562597) has the molecular formula C54H59F2N11O6 and a molecular weight of 996.13 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
PubChem CID167562597
Molecular FormulaC54H59F2N11O6
Molecular Weight996.13 g/mol
Exact Mass995.46
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.O=C(CN1CCOCC1)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C28H31FN6O3.C26H28FN5O3/c29-20-10-7-19(8-11-20)9-12-21-26(24-6-3-13-34(24)25(36)18-33-14-16-38-17-15-33)32-35(27(21)37)28-30-22-4-1-2-5-23(22)31-28;1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h1-2,4-5,7-8,10-11,24,32H,3,6,9,12-18H2,(H,30,31);3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29)
InChIKeyASOHJLFRPMOVKG-UHFFFAOYSA-N
XLogP6.36
TPSA206.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.13
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (CID 167562597) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.O=C(CN1CCOCC1)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The InChIKey is ASOHJLFRPMOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3.C26H28FN5O3/c29-20-10-7-19(8-11-20)9-12-21-26(24-6-3-13-34(24)25(36)18-33-14-16-38-17-15-33)32-35(27(21)37)28-30-22-4-1-2-5-23(22)31-28;1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h1-2,4-5,7-8,10-11,24,32H,3,6,9,12-18H2,(H,30,31);3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one has a molecular weight of 996.13 g/mol, XLogP of 6.36, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 167562597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).