tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate

C31H42F3N7O4 — CID 71550793

IUPACtert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H42F3N7O4/c1-20(2)26(28(42)38-19-31(32,33)34)39-23-13-22(15-35-16-23)25-17-37-27-24(25)12-21(14-36-27)18-44-11-10-40-6-8-41(9-7-40)29(43)45-30(3,4)5/h12-17,20,26,39H,6-11,18-19H2,1-5H3,(H,36,37)(H,38,42)/t26-/m1/s1
InChIKeyPEHOBVXOWMUZMB-AREMUKBSSA-N
MW633.72 g/mol
LogP4.81
Rot. Bonds11

About tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate (PubChem CID 71550793) has the molecular formula C31H42F3N7O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate
PubChem CID71550793
Molecular FormulaC31H42F3N7O4
Molecular Weight633.72 g/mol
Exact Mass633.33
IUPAC Nametert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H42F3N7O4/c1-20(2)26(28(42)38-19-31(32,33)34)39-23-13-22(15-35-16-23)25-17-37-27-24(25)12-21(14-36-27)18-44-11-10-40-6-8-41(9-7-40)29(43)45-30(3,4)5/h12-17,20,26,39H,6-11,18-19H2,1-5H3,(H,36,37)(H,38,42)/t26-/m1/s1
InChIKeyPEHOBVXOWMUZMB-AREMUKBSSA-N
XLogP4.81
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate (CID 71550793) is tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is PEHOBVXOWMUZMB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H42F3N7O4/c1-20(2)26(28(42)38-19-31(32,33)34)39-23-13-22(15-35-16-23)25-17-37-27-24(25)12-21(14-36-27)18-44-11-10-40-6-8-41(9-7-40)29(43)45-30(3,4)5/h12-17,20,26,39H,6-11,18-19H2,1-5H3,(H,36,37)(H,38,42)/t26-/m1/s1.
What are the key properties of tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 633.72 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71550793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).