tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate

C35H34FN5O5S — CID 174068172

IUPACtert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCC(C=NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C=O)cnc32)cc1
InChIInChI=1S/C35H34FN5O5S/c1-22-7-9-26(10-8-22)47(44,45)41-20-29(27-14-24(21-42)18-38-33(27)41)25-15-28-31(11-12-37-32(28)30(36)16-25)40-13-5-6-23(19-40)17-39-34(43)46-35(2,3)4/h7-12,14-18,20-21,23H,5-6,13,19H2,1-4H3
InChIKeyABFRYLVILASKAV-UHFFFAOYSA-N
MW655.75 g/mol
LogP6.97
Rot. Bonds6

About tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate

tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate (PubChem CID 174068172) has the molecular formula C35H34FN5O5S and a molecular weight of 655.75 g/mol. Its IUPAC name is tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate
PubChem CID174068172
Molecular FormulaC35H34FN5O5S
Molecular Weight655.75 g/mol
Exact Mass655.23
IUPAC Nametert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCC(C=NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C=O)cnc32)cc1
InChIInChI=1S/C35H34FN5O5S/c1-22-7-9-26(10-8-22)47(44,45)41-20-29(27-14-24(21-42)18-38-33(27)41)25-15-28-31(11-12-37-32(28)30(36)16-25)40-13-5-6-23(19-40)17-39-34(43)46-35(2,3)4/h7-12,14-18,20-21,23H,5-6,13,19H2,1-4H3
InChIKeyABFRYLVILASKAV-UHFFFAOYSA-N
XLogP6.97
TPSA123.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate (CID 174068172) is tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCCC(C=NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C=O)cnc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate?
The InChIKey is ABFRYLVILASKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O5S/c1-22-7-9-26(10-8-22)47(44,45)41-20-29(27-14-24(21-42)18-38-33(27)41)25-15-28-31(11-12-37-32(28)30(36)16-25)40-13-5-6-23(19-40)17-39-34(43)46-35(2,3)4/h7-12,14-18,20-21,23H,5-6,13,19H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate?
tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate has a molecular weight of 655.75 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[8-fluoro-6-[5-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]methylidene]carbamate is sourced from PubChem (CID 174068172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).