2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one

C35H32F2I2N10O — CID 174764438

IUPAC2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1)C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C35H32F2I2N10O/c36-23-5-9-27(10-6-23)48-29-3-1-13-46(31(29)17-42-48)33(21-44-19-25(38)15-40-44)35(50)34(22-45-20-26(39)16-41-45)47-14-2-4-30-32(47)18-43-49(30)28-11-7-24(37)8-12-28/h5-12,15-20,33-34H,1-4,13-14,21-22H2
InChIKeyORACZEHCDPFVME-UHFFFAOYSA-N
MW900.51 g/mol
LogP5.85
Rot. Bonds10

About 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one

2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one (PubChem CID 174764438) has the molecular formula C35H32F2I2N10O and a molecular weight of 900.51 g/mol. Its IUPAC name is 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one
PubChem CID174764438
Molecular FormulaC35H32F2I2N10O
Molecular Weight900.51 g/mol
Exact Mass900.08
IUPAC Name2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1)C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C35H32F2I2N10O/c36-23-5-9-27(10-6-23)48-29-3-1-13-46(31(29)17-42-48)33(21-44-19-25(38)15-40-44)35(50)34(22-45-20-26(39)16-41-45)47-14-2-4-30-32(47)18-43-49(30)28-11-7-24(37)8-12-28/h5-12,15-20,33-34H,1-4,13-14,21-22H2
InChIKeyORACZEHCDPFVME-UHFFFAOYSA-N
XLogP5.85
TPSA94.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one (CID 174764438) is 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one is O=C(C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1)C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one?
The InChIKey is ORACZEHCDPFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2I2N10O/c36-23-5-9-27(10-6-23)48-29-3-1-13-46(31(29)17-42-48)33(21-44-19-25(38)15-40-44)35(50)34(22-45-20-26(39)16-41-45)47-14-2-4-30-32(47)18-43-49(30)28-11-7-24(37)8-12-28/h5-12,15-20,33-34H,1-4,13-14,21-22H2.
What are the key properties of 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one?
2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one has a molecular weight of 900.51 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis(4-iodopyrazol-1-yl)pentan-3-one is sourced from PubChem (CID 174764438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).