3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one

C29H32FIN6O3 — CID 22293672

IUPAC3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1
InChIInChI=1S/C29H32FIN6O3/c1-18(38)35-13-10-26-24(17-35)28(19-2-5-21(31)6-3-19)33-36(26)16-23(39)15-34-11-8-22(9-12-34)37-27-14-20(30)4-7-25(27)32-29(37)40/h2-7,14,22-23,39H,8-13,15-17H2,1H3,(H,32,40)
InChIKeyXIZGCBGDWBTXCT-UHFFFAOYSA-N
MW658.52 g/mol
LogP3.54
Rot. Bonds6

About 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one

3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one (PubChem CID 22293672) has the molecular formula C29H32FIN6O3 and a molecular weight of 658.52 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
PubChem CID22293672
Molecular FormulaC29H32FIN6O3
Molecular Weight658.52 g/mol
Exact Mass658.16
IUPAC Name3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1
InChIInChI=1S/C29H32FIN6O3/c1-18(38)35-13-10-26-24(17-35)28(19-2-5-21(31)6-3-19)33-36(26)16-23(39)15-34-11-8-22(9-12-34)37-27-14-20(30)4-7-25(27)32-29(37)40/h2-7,14,22-23,39H,8-13,15-17H2,1H3,(H,32,40)
InChIKeyXIZGCBGDWBTXCT-UHFFFAOYSA-N
XLogP3.54
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one (CID 22293672) is 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.
What is the InChIKey of 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The InChIKey is XIZGCBGDWBTXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FIN6O3/c1-18(38)35-13-10-26-24(17-35)28(19-2-5-21(31)6-3-19)33-36(26)16-23(39)15-34-11-8-22(9-12-34)37-27-14-20(30)4-7-25(27)32-29(37)40/h2-7,14,22-23,39H,8-13,15-17H2,1H3,(H,32,40).
What are the key properties of 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one has a molecular weight of 658.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[5-acetyl-3-(4-iodophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 22293672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).