ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate

C38H31FN4O2 — CID 68813745

IUPACethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cn23)cc1
InChIInChI=1S/C38H31FN4O2/c1-2-45-37(44)28-20-18-27(19-21-28)35-36(39)41-34-23-22-29(25-42(34)35)30-24-40-43(26-30)38(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-16,18-26,33H,2,17H2,1H3
InChIKeyPNRYXNNFIIPXKV-UHFFFAOYSA-N
MW594.69 g/mol
LogP8.10
Rot. Bonds8

About ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate

ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 68813745) has the molecular formula C38H31FN4O2 and a molecular weight of 594.69 g/mol. Its IUPAC name is ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate
PubChem CID68813745
Molecular FormulaC38H31FN4O2
Molecular Weight594.69 g/mol
Exact Mass594.24
IUPAC Nameethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cn23)cc1
InChIInChI=1S/C38H31FN4O2/c1-2-45-37(44)28-20-18-27(19-21-28)35-36(39)41-34-23-22-29(25-42(34)35)30-24-40-43(26-30)38(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-16,18-26,33H,2,17H2,1H3
InChIKeyPNRYXNNFIIPXKV-UHFFFAOYSA-N
XLogP8.10
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate with MolForge

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Related Compounds

Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Methyl 3-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate
CID 76325326
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
Ethyl 5-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxylate
CID 118708352
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 155559723
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-8-yl)benzoate
CID 156016147
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
N-methyl-5-[2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-[(3-phenylimidazo[1,2-a]pyridin-6-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 164610126
5-[2-fluoro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164615545
5-[4-(2-fluorophenyl)phenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164618499
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164622758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate (CID 68813745) is ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cn23)cc1.
What is the InChIKey of ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate?
The InChIKey is PNRYXNNFIIPXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN4O2/c1-2-45-37(44)28-20-18-27(19-21-28)35-36(39)41-34-23-22-29(25-42(34)35)30-24-40-43(26-30)38(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-16,18-26,33H,2,17H2,1H3.
What are the key properties of ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate?
ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 594.69 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-2-fluoroimidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 68813745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).