2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one

C85H92F3N19O7 — CID 167596410

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESCN1CCN(CC(=O)N2CCC(c3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1.CO[C@H](C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H36FN7O2.C28H26FN7O2.C27H30FN5O3/c1-35-16-18-36(19-17-35)20-27(39)37-14-12-22(13-15-37)28-24(11-8-21-6-9-23(31)10-7-21)29(40)38(34-28)30-32-25-4-2-3-5-26(25)33-30;29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28;1-17(36-2)25(34)32-15-13-19(14-16-32)24-21(12-9-18-7-10-20(28)11-8-18)26(35)33(31-24)27-29-22-5-3-4-6-23(22)30-27/h2-7,9-10,22,34H,8,11-20H2,1H3,(H,32,33);1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33);3-8,10-11,17,19,31H,9,12-16H2,1-2H3,(H,29,30)/t;;17-/m..1/s1
InChIKeyOUXYLDWAZFGXMD-GZXFRAFZSA-N
MW1548.79 g/mol
LogP10.40
Rot. Bonds20

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 167596410) has the molecular formula C85H92F3N19O7 and a molecular weight of 1548.79 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID167596410
Molecular FormulaC85H92F3N19O7
Molecular Weight1548.79 g/mol
Exact Mass1547.74
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESCN1CCN(CC(=O)N2CCC(c3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1.CO[C@H](C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H36FN7O2.C28H26FN7O2.C27H30FN5O3/c1-35-16-18-36(19-17-35)20-27(39)37-14-12-22(13-15-37)28-24(11-8-21-6-9-23(31)10-7-21)29(40)38(34-28)30-32-25-4-2-3-5-26(25)33-30;29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28;1-17(36-2)25(34)32-15-13-19(14-16-32)24-21(12-9-18-7-10-20(28)11-8-18)26(35)33(31-24)27-29-22-5-3-4-6-23(22)30-27/h2-7,9-10,22,34H,8,11-20H2,1H3,(H,32,33);1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33);3-8,10-11,17,19,31H,9,12-16H2,1-2H3,(H,29,30)/t;;17-/m..1/s1
InChIKeyOUXYLDWAZFGXMD-GZXFRAFZSA-N
XLogP10.40
TPSA301.83 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms114
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001548.79
LogP ≤ 510.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-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-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 167596410) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one is CN1CCN(CC(=O)N2CCC(c3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1.CO[C@H](C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(c1cnccn1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is OUXYLDWAZFGXMD-GZXFRAFZSA-N. The full InChI is InChI=1S/C30H36FN7O2.C28H26FN7O2.C27H30FN5O3/c1-35-16-18-36(19-17-35)20-27(39)37-14-12-22(13-15-37)28-24(11-8-21-6-9-23(31)10-7-21)29(40)38(34-28)30-32-25-4-2-3-5-26(25)33-30;29-20-8-5-18(6-9-20)7-10-21-25(19-11-15-35(16-12-19)27(38)24-17-30-13-14-31-24)34-36(26(21)37)28-32-22-3-1-2-4-23(22)33-28;1-17(36-2)25(34)32-15-13-19(14-16-32)24-21(12-9-18-7-10-20(28)11-8-18)26(35)33(31-24)27-29-22-5-3-4-6-23(22)30-27/h2-7,9-10,22,34H,8,11-20H2,1H3,(H,32,33);1-6,8-9,13-14,17,19,34H,7,10-12,15-16H2,(H,32,33);3-8,10-11,17,19,31H,9,12-16H2,1-2H3,(H,29,30)/t;;17-/m..1/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 1548.79 g/mol, XLogP of 10.40, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2R)-2-methoxypropanoyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 167596410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).