tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C82H91Cl3F3IN12O6Si2 — CID 159591264

IUPACtert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)c(F)n1.CC(C)(C)[Si](C)(C)n1cc(I)c2cccnc21.Fc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C31H38ClFN4O3Si.C20H16ClFN4.C18H18ClFN2O3.C13H19IN2Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-18(2,3)25-17(24)22(10-12-4-7-14(19)8-5-12)15-9-6-13(11-23)16(20)21-15;1-13(2,3)17(4,5)16-9-11(14)10-7-6-8-15-12(10)16/h9-17,19,26,38H,18H2,1-8H3;1-9,12H,10-11H2,(H,23,25)(H,24,26);4-9,11H,10H2,1-3H3;6-9H,1-5H3
InChIKeyMKGQJDBXRVIJLC-UHFFFAOYSA-N
MW1687.14 g/mol
LogP22.18
Rot. Bonds16

About tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 159591264) has the molecular formula C82H91Cl3F3IN12O6Si2 and a molecular weight of 1687.14 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID159591264
Molecular FormulaC82H91Cl3F3IN12O6Si2
Molecular Weight1687.14 g/mol
Exact Mass1684.48
IUPAC Nametert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)c(F)n1.CC(C)(C)[Si](C)(C)n1cc(I)c2cccnc21.Fc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C31H38ClFN4O3Si.C20H16ClFN4.C18H18ClFN2O3.C13H19IN2Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-18(2,3)25-17(24)22(10-12-4-7-14(19)8-5-12)15-9-6-13(11-23)16(20)21-15;1-13(2,3)17(4,5)16-9-11(14)10-7-6-8-15-12(10)16/h9-17,19,26,38H,18H2,1-8H3;1-9,12H,10-11H2,(H,23,25)(H,24,26);4-9,11H,10H2,1-3H3;6-9H,1-5H3
InChIKeyMKGQJDBXRVIJLC-UHFFFAOYSA-N
XLogP22.18
TPSA211.40 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms109
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.14
LogP ≤ 522.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 159591264) is tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)c(F)n1.CC(C)(C)[Si](C)(C)n1cc(I)c2cccnc21.Fc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is MKGQJDBXRVIJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O3Si.C20H16ClFN4.C18H18ClFN2O3.C13H19IN2Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-18(2,3)25-17(24)22(10-12-4-7-14(19)8-5-12)15-9-6-13(11-23)16(20)21-15;1-13(2,3)17(4,5)16-9-11(14)10-7-6-8-15-12(10)16/h9-17,19,26,38H,18H2,1-8H3;1-9,12H,10-11H2,(H,23,25)(H,24,26);4-9,11H,10H2,1-3H3;6-9H,1-5H3.
What are the key properties of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 1687.14 g/mol, XLogP of 22.18, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-5-formyl-2-pyridinyl)carbamate;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;N-[(4-chlorophenyl)methyl]-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 159591264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).