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

C33H42F3N5O4 — CID 138733746

IUPACtert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c1CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C33H42F3N5O4/c1-21(2)44-30(42)26-19-28-24(23-7-11-37-29-25(23)9-14-41(29)31(43)45-32(4,5)6)8-13-40(28)27(22(26)3)10-12-38-15-17-39(18-16-38)20-33(34,35)36/h7-8,11,13,19,21H,9-10,12,14-18,20H2,1-6H3
InChIKeyNERPDENFPFHQHV-UHFFFAOYSA-N
MW629.72 g/mol
LogP5.89
Rot. Bonds7

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

tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 138733746) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID138733746
Molecular FormulaC33H42F3N5O4
Molecular Weight629.72 g/mol
Exact Mass629.32
IUPAC Nametert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c1CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C33H42F3N5O4/c1-21(2)44-30(42)26-19-28-24(23-7-11-37-29-25(23)9-14-41(29)31(43)45-32(4,5)6)8-13-40(28)27(22(26)3)10-12-38-15-17-39(18-16-38)20-33(34,35)36/h7-8,11,13,19,21H,9-10,12,14-18,20H2,1-6H3
InChIKeyNERPDENFPFHQHV-UHFFFAOYSA-N
XLogP5.89
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 138733746) is tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c1CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is NERPDENFPFHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O4/c1-21(2)44-30(42)26-19-28-24(23-7-11-37-29-25(23)9-14-41(29)31(43)45-32(4,5)6)8-13-40(28)27(22(26)3)10-12-38-15-17-39(18-16-38)20-33(34,35)36/h7-8,11,13,19,21H,9-10,12,14-18,20H2,1-6H3.
What are the key properties of tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 629.72 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 138733746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).