4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate

C38H35F2N5O4 — CID 176571377

IUPAC4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate
SMILESCC(C)c1cc(-c2cn3c(-c4ccc5c(cnn5COC(=O)c5ccc(C(=O)OC(C)(C)C)cc5)c4F)c(C4CC4)nc3cn2)ccc1F
InChIInChI=1S/C38H35F2N5O4/c1-21(2)27-16-25(12-14-29(27)39)30-19-44-32(18-41-30)43-34(22-6-7-22)35(44)26-13-15-31-28(33(26)40)17-42-45(31)20-48-36(46)23-8-10-24(11-9-23)37(47)49-38(3,4)5/h8-19,21-22H,6-7,20H2,1-5H3
InChIKeyGELGGGMYDZEAEZ-UHFFFAOYSA-N
MW663.73 g/mol
LogP8.46
Rot. Bonds8

About 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate

4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate (PubChem CID 176571377) has the molecular formula C38H35F2N5O4 and a molecular weight of 663.73 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate
PubChem CID176571377
Molecular FormulaC38H35F2N5O4
Molecular Weight663.73 g/mol
Exact Mass663.27
IUPAC Name4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate
SMILESCC(C)c1cc(-c2cn3c(-c4ccc5c(cnn5COC(=O)c5ccc(C(=O)OC(C)(C)C)cc5)c4F)c(C4CC4)nc3cn2)ccc1F
InChIInChI=1S/C38H35F2N5O4/c1-21(2)27-16-25(12-14-29(27)39)30-19-44-32(18-41-30)43-34(22-6-7-22)35(44)26-13-15-31-28(33(26)40)17-42-45(31)20-48-36(46)23-8-10-24(11-9-23)37(47)49-38(3,4)5/h8-19,21-22H,6-7,20H2,1-5H3
InChIKeyGELGGGMYDZEAEZ-UHFFFAOYSA-N
XLogP8.46
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 155520114
Methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 155550702
Methyl 4-[1-(4-fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]benzoate
CID 168269416
Methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
US11649255, Example 305
CID 164718014
Benzyl 1-[[6-cyclopropyl-8-(2-ethoxy-2-oxoethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
CID 139487461
US20240025892, Example 58
CID 163514023

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate (CID 176571377) is 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate is CC(C)c1cc(-c2cn3c(-c4ccc5c(cnn5COC(=O)c5ccc(C(=O)OC(C)(C)C)cc5)c4F)c(C4CC4)nc3cn2)ccc1F.
What is the InChIKey of 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate?
The InChIKey is GELGGGMYDZEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N5O4/c1-21(2)27-16-25(12-14-29(27)39)30-19-44-32(18-41-30)43-34(22-6-7-22)35(44)26-13-15-31-28(33(26)40)17-42-45(31)20-48-36(46)23-8-10-24(11-9-23)37(47)49-38(3,4)5/h8-19,21-22H,6-7,20H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate has a molecular weight of 663.73 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[5-[2-cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-4-fluoroindazol-1-yl]methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 176571377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).