2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

C52H54F4N10O5 — CID 146569060

IUPAC2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC[C@H](CC1CCN(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1O)[C@H](O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C52H54F4N10O5/c1-2-31(29-34-23-27-63(46(34)68)28-24-38-43(32-14-16-35(17-15-32)52(54,55)56)61-66(48(38)70)51-59-41-9-5-6-10-42(41)60-51)45(67)49(71)64-25-21-33(22-26-64)44-37(20-13-30-11-18-36(53)19-12-30)47(69)65(62-44)50-57-39-7-3-4-8-40(39)58-50/h3-12,14-19,31,33-34,45-46,61-62,67-68H,2,13,20-29H2,1H3,(H,57,58)(H,59,60)/t31-,34?,45+,46?/m1/s1
InChIKeyOUIMUAOHKAKWHZ-DRIRGKDJSA-N
MW975.06 g/mol
LogP7.37
Rot. Bonds15

About 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (PubChem CID 146569060) has the molecular formula C52H54F4N10O5 and a molecular weight of 975.06 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
PubChem CID146569060
Molecular FormulaC52H54F4N10O5
Molecular Weight975.06 g/mol
Exact Mass974.42
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC[C@H](CC1CCN(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1O)[C@H](O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C52H54F4N10O5/c1-2-31(29-34-23-27-63(46(34)68)28-24-38-43(32-14-16-35(17-15-32)52(54,55)56)61-66(48(38)70)51-59-41-9-5-6-10-42(41)60-51)45(67)49(71)64-25-21-33(22-26-64)44-37(20-13-30-11-18-36(53)19-12-30)47(69)65(62-44)50-57-39-7-3-4-8-40(39)58-50/h3-12,14-19,31,33-34,45-46,61-62,67-68H,2,13,20-29H2,1H3,(H,57,58)(H,59,60)/t31-,34?,45+,46?/m1/s1
InChIKeyOUIMUAOHKAKWHZ-DRIRGKDJSA-N
XLogP7.37
TPSA196.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.06
LogP ≤ 57.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (CID 146569060) is 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is CC[C@H](CC1CCN(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1O)[C@H](O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The InChIKey is OUIMUAOHKAKWHZ-DRIRGKDJSA-N. The full InChI is InChI=1S/C52H54F4N10O5/c1-2-31(29-34-23-27-63(46(34)68)28-24-38-43(32-14-16-35(17-15-32)52(54,55)56)61-66(48(38)70)51-59-41-9-5-6-10-42(41)60-51)45(67)49(71)64-25-21-33(22-26-64)44-37(20-13-30-11-18-36(53)19-12-30)47(69)65(62-44)50-57-39-7-3-4-8-40(39)58-50/h3-12,14-19,31,33-34,45-46,61-62,67-68H,2,13,20-29H2,1H3,(H,57,58)(H,59,60)/t31-,34?,45+,46?/m1/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one has a molecular weight of 975.06 g/mol, XLogP of 7.37, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).