tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate

C33H49FN4O3Si — CID 58512362

IUPACtert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Nc2ccc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cn([Si](C(C)C)(C(C)C)C(C)C)c3n2)cc1F
InChIInChI=1S/C33H49FN4O3Si/c1-21(2)42(22(3)4,23(5)6)38-20-27(24-15-17-37(18-16-24)32(39)41-33(7,8)9)26-12-14-30(36-31(26)38)35-25-11-13-29(40-10)28(34)19-25/h11-14,19-24H,15-18H2,1-10H3,(H,35,36)
InChIKeyWPGZMVLYFUSPBL-UHFFFAOYSA-N
MW596.86 g/mol
LogP9.07
Rot. Bonds8

About tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 58512362) has the molecular formula C33H49FN4O3Si and a molecular weight of 596.86 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID58512362
Molecular FormulaC33H49FN4O3Si
Molecular Weight596.86 g/mol
Exact Mass596.36
IUPAC Nametert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Nc2ccc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cn([Si](C(C)C)(C(C)C)C(C)C)c3n2)cc1F
InChIInChI=1S/C33H49FN4O3Si/c1-21(2)42(22(3)4,23(5)6)38-20-27(24-15-17-37(18-16-24)32(39)41-33(7,8)9)26-12-14-30(36-31(26)38)35-25-11-13-29(40-10)28(34)19-25/h11-14,19-24H,15-18H2,1-10H3,(H,35,36)
InChIKeyWPGZMVLYFUSPBL-UHFFFAOYSA-N
XLogP9.07
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-pyrrolo[2,3-b]pyridine
CID 44370058
Urea, N-(1-methylethyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N'-[4-(trifluoromethoxy)phenyl]-
CID 72204420
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
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 122194166
1-[4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 168275683
3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732110
4-{4-[8-(2-Fluoro-3-methoxy-phenyl)-[1,2,4]-triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839611
4-{4-[8-(2-Fluoro-4-methoxy-phenyl)-[1,2,4]-triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839724
4-{4-[8-(2-Methoxy-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 59612351
N-cyano-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90412112
1-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 90412411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate (CID 58512362) is tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate is COc1ccc(Nc2ccc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cn([Si](C(C)C)(C(C)C)C(C)C)c3n2)cc1F.
What is the InChIKey of tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is WPGZMVLYFUSPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49FN4O3Si/c1-21(2)42(22(3)4,23(5)6)38-20-27(24-15-17-37(18-16-24)32(39)41-33(7,8)9)26-12-14-30(36-31(26)38)35-25-11-13-29(40-10)28(34)19-25/h11-14,19-24H,15-18H2,1-10H3,(H,35,36).
What are the key properties of tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 596.86 g/mol, XLogP of 9.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58512362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).