4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

C29H31F3N5O4- — CID 157148220

IUPAC4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)[O-])ccn2c1C=CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,39,40)/p-1
InChIKeyAKYJVUNOZXLBQG-UHFFFAOYSA-M
MW570.59 g/mol
LogP3.73
Rot. Bonds6

About 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 157148220) has the molecular formula C29H31F3N5O4- and a molecular weight of 570.59 g/mol. Its IUPAC name is 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID157148220
Molecular FormulaC29H31F3N5O4-
Molecular Weight570.59 g/mol
Exact Mass570.23
IUPAC Name4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)[O-])ccn2c1C=CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,39,40)/p-1
InChIKeyAKYJVUNOZXLBQG-UHFFFAOYSA-M
XLogP3.73
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005407
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
CID 12004856
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate
CID 118436545
methyl (2S)-2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965025
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 20878957
Ethyl 1,2,4-trimethyl-5-{3-oxo-3-[4-(pyridin-2-YL)piperazin-1-YL]propyl}-1H-pyrrole-3-carboxylate
CID 53008708
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-4-carboxylic acid methyl ester
CID 46901380
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-3-phenyl-[2,4']bipyridinyl-4-carboxylic acid methyl ester
CID 58229724
Methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate
CID 70818092
ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate
CID 71143919
2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylic acid
CID 71143977
Ethyl 2-[6-[(3-aminooxan-4-yl)amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate
CID 78033100

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 157148220) is 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)[O-])ccn2c1C=CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is AKYJVUNOZXLBQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,39,40)/p-1.
What are the key properties of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 570.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 157148220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).