8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine

C40H29ClF2N4O2S2 — CID 68813484

IUPAC8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(Cl)cc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4F)cn23)s1
InChIInChI=1S/C40H29ClF2N4O2S2/c1-51(48,49)37-20-19-36(50-37)35-23-44-39-33(41)21-26(24-46(35)39)32-25-47(45-38(32)31-18-17-30(42)22-34(31)43)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-15,17-25,29H,16H2,1H3
InChIKeyNXOBWKMQOFTFQA-UHFFFAOYSA-N
MW735.28 g/mol
LogP9.85
Rot. Bonds8

About 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine

8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine (PubChem CID 68813484) has the molecular formula C40H29ClF2N4O2S2 and a molecular weight of 735.28 g/mol. Its IUPAC name is 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine
PubChem CID68813484
Molecular FormulaC40H29ClF2N4O2S2
Molecular Weight735.28 g/mol
Exact Mass734.14
IUPAC Name8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(Cl)cc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4F)cn23)s1
InChIInChI=1S/C40H29ClF2N4O2S2/c1-51(48,49)37-20-19-36(50-37)35-23-44-39-33(41)21-26(24-46(35)39)32-25-47(45-38(32)31-18-17-30(42)22-34(31)43)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-15,17-25,29H,16H2,1H3
InChIKeyNXOBWKMQOFTFQA-UHFFFAOYSA-N
XLogP9.85
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine (CID 68813484) is 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine is CS(=O)(=O)c1ccc(-c2cnc3c(Cl)cc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4F)cn23)s1.
What is the InChIKey of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine?
The InChIKey is NXOBWKMQOFTFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29ClF2N4O2S2/c1-51(48,49)37-20-19-36(50-37)35-23-44-39-33(41)21-26(24-46(35)39)32-25-47(45-38(32)31-18-17-30(42)22-34(31)43)40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-15,17-25,29H,16H2,1H3.
What are the key properties of 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine?
8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine has a molecular weight of 735.28 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2,4-difluorophenyl)pyrazol-4-yl]-3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 68813484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).