tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene

C57H57F4IN8O9 — CID 159106335

IUPACtert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene
SMILESC#CC(C)(OCOC)c1cccc(F)c1.COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.Cn1cc(-c2cnc3c(c(I)cn3C(=O)OC(C)(C)C)c2F)cn1
InChIInChI=1S/C29H28F2N4O5.C16H16FIN4O2.C12H13FO2/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19;1-16(2,3)24-15(23)22-8-11(18)12-13(17)10(6-19-14(12)22)9-5-20-21(4)7-9;1-4-12(2,15-9-14-3)10-6-5-7-11(13)8-10/h7-9,12-16H,17H2,1-6H3;5-8H,1-4H3;1,5-8H,9H2,2-3H3
InChIKeyKDXXVELIKOSVHC-UHFFFAOYSA-N
MW1201.03 g/mol
LogP11.48
Rot. Bonds11

About tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene

tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene (PubChem CID 159106335) has the molecular formula C57H57F4IN8O9 and a molecular weight of 1201.03 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene
PubChem CID159106335
Molecular FormulaC57H57F4IN8O9
Molecular Weight1201.03 g/mol
Exact Mass1200.32
IUPAC Nametert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene
SMILESC#CC(C)(OCOC)c1cccc(F)c1.COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.Cn1cc(-c2cnc3c(c(I)cn3C(=O)OC(C)(C)C)c2F)cn1
InChIInChI=1S/C29H28F2N4O5.C16H16FIN4O2.C12H13FO2/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19;1-16(2,3)24-15(23)22-8-11(18)12-13(17)10(6-19-14(12)22)9-5-20-21(4)7-9;1-4-12(2,15-9-14-3)10-6-5-7-11(13)8-10/h7-9,12-16H,17H2,1-6H3;5-8H,1-4H3;1,5-8H,9H2,2-3H3
InChIKeyKDXXVELIKOSVHC-UHFFFAOYSA-N
XLogP11.48
TPSA177.87 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.03
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene?
The IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene (CID 159106335) is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene.
What is the SMILES notation for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene?
The canonical SMILES for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene is C#CC(C)(OCOC)c1cccc(F)c1.COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.Cn1cc(-c2cnc3c(c(I)cn3C(=O)OC(C)(C)C)c2F)cn1.
What is the InChIKey of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene?
The InChIKey is KDXXVELIKOSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O5.C16H16FIN4O2.C12H13FO2/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19;1-16(2,3)24-15(23)22-8-11(18)12-13(17)10(6-19-14(12)22)9-5-20-21(4)7-9;1-4-12(2,15-9-14-3)10-6-5-7-11(13)8-10/h7-9,12-16H,17H2,1-6H3;5-8H,1-4H3;1,5-8H,9H2,2-3H3.
What are the key properties of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene?
tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene has a molecular weight of 1201.03 g/mol, XLogP of 11.48, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-fluoro-3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;1-fluoro-3-[2-(methoxymethoxy)but-3-yn-2-yl]benzene is sourced from PubChem (CID 159106335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).