6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine

C35H26FIN4 — CID 68811853

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2ncc(I)n2c1
InChIInChI=1S/C35H26FIN4/c36-31-19-11-10-18-29(31)34-30(25-20-21-33-38-22-32(37)40(33)23-25)24-41(39-34)35(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-16,18-24,28H,17H2
InChIKeyAPXAGHOZHYKDGC-UHFFFAOYSA-N
MW648.52 g/mol
LogP8.53
Rot. Bonds6

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine (PubChem CID 68811853) has the molecular formula C35H26FIN4 and a molecular weight of 648.52 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
PubChem CID68811853
Molecular FormulaC35H26FIN4
Molecular Weight648.52 g/mol
Exact Mass648.12
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2ncc(I)n2c1
InChIInChI=1S/C35H26FIN4/c36-31-19-11-10-18-29(31)34-30(25-20-21-33-38-22-32(37)40(33)23-25)24-41(39-34)35(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-16,18-24,28H,17H2
InChIKeyAPXAGHOZHYKDGC-UHFFFAOYSA-N
XLogP8.53
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.52
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine (CID 68811853) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine is Fc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)C2C=CC=CC2)cc1-c1ccc2ncc(I)n2c1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
The InChIKey is APXAGHOZHYKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FIN4/c36-31-19-11-10-18-29(31)34-30(25-20-21-33-38-22-32(37)40(33)23-25)24-41(39-34)35(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-16,18-24,28H,17H2.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine has a molecular weight of 648.52 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine is sourced from PubChem (CID 68811853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).