2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one

C29H34FN5O3 — CID 166041629

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one
SMILESCC[C@H](C)[C@H](O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN5O3/c1-3-18(2)26(36)28(38)34-16-14-20(15-17-34)25-22(13-10-19-8-11-21(30)12-9-19)27(37)35(33-25)29-31-23-6-4-5-7-24(23)32-29/h4-9,11-12,18,20,26,33,36H,3,10,13-17H2,1-2H3,(H,31,32)/t18-,26-/m0/s1
InChIKeyNGRNIPSCLJWOBR-QYBDOPJKSA-N
MW519.62 g/mol
LogP4.08
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 166041629) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID166041629
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one
SMILESCC[C@H](C)[C@H](O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN5O3/c1-3-18(2)26(36)28(38)34-16-14-20(15-17-34)25-22(13-10-19-8-11-21(30)12-9-19)27(37)35(33-25)29-31-23-6-4-5-7-24(23)32-29/h4-9,11-12,18,20,26,33,36H,3,10,13-17H2,1-2H3,(H,31,32)/t18-,26-/m0/s1
InChIKeyNGRNIPSCLJWOBR-QYBDOPJKSA-N
XLogP4.08
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one (CID 166041629) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]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-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one is CC[C@H](C)[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)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is NGRNIPSCLJWOBR-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-3-18(2)26(36)28(38)34-16-14-20(15-17-34)25-22(13-10-19-8-11-21(30)12-9-19)27(37)35(33-25)29-31-23-6-4-5-7-24(23)32-29/h4-9,11-12,18,20,26,33,36H,3,10,13-17H2,1-2H3,(H,31,32)/t18-,26-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 519.62 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 166041629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).