tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one

C72H97IN8O5Si2 — CID 158880400

IUPACtert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
SMILESC#CC(CC)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C34H44N4O2Si.C20H32OSi.C18H21IN4O2/c1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3;1-9-20(10-2,19-14-12-11-13-15-19)21-22(16(3)4,17(5)6)18(7)8;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5/h11-15,18-26H,10H2,1-9H3,(H,35,36);1,11-18H,10H2,2-8H3;6-11H,1-5H3
InChIKeyJCYONKZVNNERRD-UHFFFAOYSA-N
MW1337.69 g/mol
LogP19.68
Rot. Bonds19

About tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one

tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one (PubChem CID 158880400) has the molecular formula C72H97IN8O5Si2 and a molecular weight of 1337.69 g/mol. Its IUPAC name is tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one.

Molecular Properties

Compound Nametert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
PubChem CID158880400
Molecular FormulaC72H97IN8O5Si2
Molecular Weight1337.69 g/mol
Exact Mass1336.62
IUPAC Nametert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
SMILESC#CC(CC)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C34H44N4O2Si.C20H32OSi.C18H21IN4O2/c1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3;1-9-20(10-2,19-14-12-11-13-15-19)21-22(16(3)4,17(5)6)18(7)8;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5/h11-15,18-26H,10H2,1-9H3,(H,35,36);1,11-18H,10H2,2-8H3;6-11H,1-5H3
InChIKeyJCYONKZVNNERRD-UHFFFAOYSA-N
XLogP19.68
TPSA143.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.69
LogP ≤ 519.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one with MolForge

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Related Compounds

4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
CID 58425520
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;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
CID 157184382
4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one;4-[1-phenyl-1-tri(propan-2-yl)silyloxypropyl]-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 157319995
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
tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine
CID 159150553
Tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane
CID 160911007
[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methanol;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-trimethylsilyloxybut-2-ynoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;trimethyl(prop-2-ynoxy)silane
CID 161111368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The IUPAC name of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one (CID 158880400) is tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one.
What is the SMILES notation for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The canonical SMILES for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one is C#CC(CC)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C(C)C)c3)cc12)(O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
The InChIKey is JCYONKZVNNERRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2Si.C20H32OSi.C18H21IN4O2/c1-10-34(29-14-12-11-13-15-29,40-41(24(4)5,25(6)7)26(8)9)17-16-32(39)31-21-36-33-30(31)18-27(19-35-33)28-20-37-38(22-28)23(2)3;1-9-20(10-2,19-14-12-11-13-15-19)21-22(16(3)4,17(5)6)18(7)8;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5/h11-15,18-26H,10H2,1-9H3,(H,35,36);1,11-18H,10H2,2-8H3;6-11H,1-5H3.
What are the key properties of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one?
tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one has a molecular weight of 1337.69 g/mol, XLogP of 19.68, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one is sourced from PubChem (CID 158880400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).