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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate

C33H44F2N6O4 — CID 118364265

IUPACtert-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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1Cc2ncccc2C1=O
InChIInChI=1S/C33H44F2N6O4/c1-8-11-33(34,35)27-13-26-24(14-37-27)32(6,7)20-41(26)28(42)19-38-15-21(2)40(30(44)45-31(3,4)5)17-22(38)16-39-18-25-23(29(39)43)10-9-12-36-25/h9-10,12-14,21-22H,8,11,15-20H2,1-7H3/t21-,22+/m1/s1
InChIKeyCPRRYRITZUGAHN-YADHBBJMSA-N
MW626.75 g/mol
LogP4.96
Rot. Bonds7

About 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate

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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate (PubChem CID 118364265) has the molecular formula C33H44F2N6O4 and a molecular weight of 626.75 g/mol. Its IUPAC name is 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate
PubChem CID118364265
Molecular FormulaC33H44F2N6O4
Molecular Weight626.75 g/mol
Exact Mass626.34
IUPAC Nametert-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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1Cc2ncccc2C1=O
InChIInChI=1S/C33H44F2N6O4/c1-8-11-33(34,35)27-13-26-24(14-37-27)32(6,7)20-41(26)28(42)19-38-15-21(2)40(30(44)45-31(3,4)5)17-22(38)16-39-18-25-23(29(39)43)10-9-12-36-25/h9-10,12-14,21-22H,8,11,15-20H2,1-7H3/t21-,22+/m1/s1
InChIKeyCPRRYRITZUGAHN-YADHBBJMSA-N
XLogP4.96
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[(3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone
CID 72845283
2-[(2R*,3R*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone
CID 72873802
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[9-[(1-Methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746287
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tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(indolizine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 68265381
Di-tert-butyl 2-[2-(2,6-difluorophenyl)pyridin-4-yl]-4-oxo-6,7-dihydro-1h-pyrrolo[3,2-c]pyridine-1,5(4h)-dicarboxylate
CID 69711082
(2R,5S)-4-{2-[6-(1,1-Difluoro-propyl)-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridin-1-yl]-2-oxo-ethyl}-2-methyl-5-(2-oxo-pyrrolidin-1-ylmethyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 70980486
tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate
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6-[2-(4,5-dimethylpyridin-2-yl)ethyl]-4-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71148908
6-[2-(5-ethylpyridin-2-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149371

Frequently Asked Questions

What is the IUPAC name of 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate (CID 118364265) is 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1Cc2ncccc2C1=O.
What is the InChIKey of 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate?
The InChIKey is CPRRYRITZUGAHN-YADHBBJMSA-N. The full InChI is InChI=1S/C33H44F2N6O4/c1-8-11-33(34,35)27-13-26-24(14-37-27)32(6,7)20-41(26)28(42)19-38-15-21(2)40(30(44)45-31(3,4)5)17-22(38)16-39-18-25-23(29(39)43)10-9-12-36-25/h9-10,12-14,21-22H,8,11,15-20H2,1-7H3/t21-,22+/m1/s1.
What are the key properties of 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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate?
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-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate has a molecular weight of 626.75 g/mol, XLogP of 4.96, 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-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118364265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).