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

C34H39F2N7O3 — CID 76748172

IUPACtert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1
InChIInChI=1S/C34H39F2N7O3/c1-34(2,3)46-33(44)43-11-9-27(10-12-43)38-19-25(16-37)23-15-29-24(18-40-31(29)39-17-23)13-21-5-7-28(42-30(21)36)8-6-22-14-26(35)20-41-32(22)45-4/h5,7,14-20,27H,6,8-13,37H2,1-4H3,(H,39,40)/b25-16?,38-19+
InChIKeyRCOHIYIFFRBFDG-RRLLAEKGSA-N
MW631.73 g/mol
LogP5.79
Rot. Bonds9

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

tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (PubChem CID 76748172) has the molecular formula C34H39F2N7O3 and a molecular weight of 631.73 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
PubChem CID76748172
Molecular FormulaC34H39F2N7O3
Molecular Weight631.73 g/mol
Exact Mass631.31
IUPAC Nametert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCN(C(=O)OC(C)(C)C)CC4)cc23)c(F)n1
InChIInChI=1S/C34H39F2N7O3/c1-34(2,3)46-33(44)43-11-9-27(10-12-43)38-19-25(16-37)23-15-29-24(18-40-31(29)39-17-23)13-21-5-7-28(42-30(21)36)8-6-22-14-26(35)20-41-32(22)45-4/h5,7,14-20,27H,6,8-13,37H2,1-4H3,(H,39,40)/b25-16?,38-19+
InChIKeyRCOHIYIFFRBFDG-RRLLAEKGSA-N
XLogP5.79
TPSA131.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Plx-5622
CID 52936034
Rwj-68354
CID 9819053
3-(3-fluoro-4-{[2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2a)
CID 121225768
6-fluoro-N-[(5-fluoro-6-methoxypyridin-3-yl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
CID 52933540
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 81689869
4-(5-Fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90411400
4-(4-Fluoro-2-methoxyphenyl)-2-(4-piperidinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90412502
4-(4-fluoro-2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412915
US9796708, Example 623
CID 90419536
US9796708, Example 1355
CID 90419551
US9796708, Example 1339
CID 90419912
(4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}piperidin-1-yl)acetic acid
CID 90419953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate (CID 76748172) is tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-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-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is COc1ncc(F)cc1CCc1ccc(Cc2c[nH]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-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
The InChIKey is RCOHIYIFFRBFDG-RRLLAEKGSA-N. The full InChI is InChI=1S/C34H39F2N7O3/c1-34(2,3)46-33(44)43-11-9-27(10-12-43)38-19-25(16-37)23-15-29-24(18-40-31(29)39-17-23)13-21-5-7-28(42-30(21)36)8-6-22-14-26(35)20-41-32(22)45-4/h5,7,14-20,27H,6,8-13,37H2,1-4H3,(H,39,40)/b25-16?,38-19+.
What are the key properties of tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate has a molecular weight of 631.73 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-amino-2-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 76748172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).