tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate

C35H47F2N5O5 — CID 90102632

IUPACtert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCCC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C(=O)CO1
InChIInChI=1S/C35H47F2N5O5/c1-8-27-18-40(32(44)20-46-27)16-26-17-41(33(45)47-34(3,4)5)22(2)15-39(26)19-31(43)42-21-35(6,7)28-14-38-25(13-30(28)42)11-23-9-10-24(36)12-29(23)37/h9-10,12-14,22,26-27H,8,11,15-21H2,1-7H3/t22-,26+,27?/m1/s1
InChIKeyOUPKACLIRJUDPU-VXHJVMOVSA-N
MW655.79 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102632) has the molecular formula C35H47F2N5O5 and a molecular weight of 655.79 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102632
Molecular FormulaC35H47F2N5O5
Molecular Weight655.79 g/mol
Exact Mass655.35
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCCC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C(=O)CO1
InChIInChI=1S/C35H47F2N5O5/c1-8-27-18-40(32(44)20-46-27)16-26-17-41(33(45)47-34(3,4)5)22(2)15-39(26)19-31(43)42-21-35(6,7)28-14-38-25(13-30(28)42)11-23-9-10-24(36)12-29(23)37/h9-10,12-14,22,26-27H,8,11,15-21H2,1-7H3/t22-,26+,27?/m1/s1
InChIKeyOUPKACLIRJUDPU-VXHJVMOVSA-N
XLogP4.52
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.79
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
tert-butyl (2R,5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102797
tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90103027
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 118364318
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 90126707
tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(5-hydroxy-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 118364242
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1,4-oxazepan-4-yl)methyl]piperazine-1-carboxylate
CID 118364257
tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 90102087
tert-butyl (2R,5S)-5-[(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102756
(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 118364468
tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408148
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 155408050

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 90102632) is tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate is CCC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)C(=O)CO1.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OUPKACLIRJUDPU-VXHJVMOVSA-N. The full InChI is InChI=1S/C35H47F2N5O5/c1-8-27-18-40(32(44)20-46-27)16-26-17-41(33(45)47-34(3,4)5)22(2)15-39(26)19-31(43)42-21-35(6,7)28-14-38-25(13-30(28)42)11-23-9-10-24(36)12-29(23)37/h9-10,12-14,22,26-27H,8,11,15-21H2,1-7H3/t22-,26+,27?/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 655.79 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).