3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

C40H28ClFN6O — CID 22031228

IUPAC3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFc1cc(Cl)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C40H28ClFN6O/c41-31-19-20-32(34(42)22-31)37-33(27-18-21-36-43-23-35(47(36)24-27)38-44-39(49-46-38)26-16-17-26)25-48(45-37)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-26H,16-17H2
InChIKeyYMVSSUAZGJJWQU-UHFFFAOYSA-N
MW663.16 g/mol
LogP9.42
Rot. Bonds8

About 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 22031228) has the molecular formula C40H28ClFN6O and a molecular weight of 663.16 g/mol. Its IUPAC name is 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID22031228
Molecular FormulaC40H28ClFN6O
Molecular Weight663.16 g/mol
Exact Mass662.20
IUPAC Name3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFc1cc(Cl)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C40H28ClFN6O/c41-31-19-20-32(34(42)22-31)37-33(27-18-21-36-43-23-35(47(36)24-27)38-44-39(49-46-38)26-16-17-26)25-48(45-37)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-26H,16-17H2
InChIKeyYMVSSUAZGJJWQU-UHFFFAOYSA-N
XLogP9.42
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.16
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 22031228) is 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is Fc1cc(Cl)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1.
What is the InChIKey of 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is YMVSSUAZGJJWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28ClFN6O/c41-31-19-20-32(34(42)22-31)37-33(27-18-21-36-43-23-35(47(36)24-27)38-44-39(49-46-38)26-16-17-26)25-48(45-37)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-26H,16-17H2.
What are the key properties of 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 663.16 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-chloro-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 22031228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).