tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate

C40H43F2N7O5S — CID 76748173

IUPACtert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1
InChIInChI=1S/C40H43F2N7O5S/c1-40(2,3)54-39(50)48-16-14-32(15-17-48)44-23-30(21-43)28-20-35-29(25-49(37(35)45-22-28)55(51,52)34-8-6-5-7-9-34)18-26-10-12-33(47-36(26)42)13-11-27-19-31(41)24-46-38(27)53-4/h5-10,12,19-25,32H,11,13-18,43H2,1-4H3/b30-21?,44-23+
InChIKeyIFFYVTOAGJGASR-QBMPLPDMSA-N
MW771.89 g/mol
LogP6.50
Rot. Bonds11

About tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (PubChem CID 76748173) has the molecular formula C40H43F2N7O5S and a molecular weight of 771.89 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
PubChem CID76748173
Molecular FormulaC40H43F2N7O5S
Molecular Weight771.89 g/mol
Exact Mass771.30
IUPAC Nametert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1
InChIInChI=1S/C40H43F2N7O5S/c1-40(2,3)54-39(50)48-16-14-32(15-17-48)44-23-30(21-43)28-20-35-29(25-49(37(35)45-22-28)55(51,52)34-8-6-5-7-9-34)18-26-10-12-33(47-36(26)42)13-11-27-19-31(41)24-46-38(27)53-4/h5-10,12,19-25,32H,11,13-18,43H2,1-4H3/b30-21?,44-23+
InChIKeyIFFYVTOAGJGASR-QBMPLPDMSA-N
XLogP6.50
TPSA154.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

US9796708, Example 1181
CID 90420257
US9796708, Example 768
CID 90421421
N-[4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90114903
US9796708, Example 823
CID 118897201
3-fluoro-4-[(8-methoxy-2-oxo-4H-[1,3]oxazino[5,4-c][1,8]naphthyridin-1-yl)methyl]benzenesulfonamide
CID 168873884
Tert-butyl 1-[(2,6-difluoro-4-sulfamoylphenyl)methyl]-8-methoxy-2,3-dihydropyrazino[2,3-c][1,8]naphthyridine-4-carboxylate
CID 168873954
FB6W6B6Frl
CID 169916636
4-[(3-cyclopropyl-8-methoxy-2-oxo-4H-pyrimido[5,4-c][1,8]naphthyridin-1-yl)methyl]-3,5-difluorobenzenesulfonamide
CID 169917064
3,5-difluoro-4-[[8-methoxy-2-oxo-3-(2,2,2-trifluoroethyl)-4H-pyrimido[5,4-c][1,8]naphthyridin-1-yl]methyl]benzenesulfonamide
CID 169920237
N-[1-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-methyl-benzenesulfonamide
CID 90114403
4-ethyl-N-[1-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]benzenesulfonamide
CID 90115456
[5-(1-Benzenesulfonyl-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-yl]-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine
CID 57619272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (CID 76748173) is tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is COc1ncc(F)cc1CCc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1.
What is the InChIKey of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The InChIKey is IFFYVTOAGJGASR-QBMPLPDMSA-N. The full InChI is InChI=1S/C40H43F2N7O5S/c1-40(2,3)54-39(50)48-16-14-32(15-17-48)44-23-30(21-43)28-20-35-29(25-49(37(35)45-22-28)55(51,52)34-8-6-5-7-9-34)18-26-10-12-33(47-36(26)42)13-11-27-19-31(41)24-46-38(27)53-4/h5-10,12,19-25,32H,11,13-18,43H2,1-4H3/b30-21?,44-23+.
What are the key properties of tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate has a molecular weight of 771.89 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-amino-2-[1-(benzenesulfonyl)-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 76748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).