tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate

C31H34F2N4O4S — CID 86667424

IUPACtert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H34F2N4O4S/c1-19-8-11-24(12-9-19)42(39,40)37-18-26(25-15-21(32)17-34-29(25)37)20-10-13-27(33)28(14-20)35-22-6-5-7-23(16-22)36-30(38)41-31(2,3)4/h8-15,17-18,22-23,35H,5-7,16H2,1-4H3,(H,36,38)/t22-,23+/m0/s1
InChIKeyZWWIXARBMPFSHD-XZOQPEGZSA-N
MW596.70 g/mol
LogP6.77
Rot. Bonds6

About tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate (PubChem CID 86667424) has the molecular formula C31H34F2N4O4S and a molecular weight of 596.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate
PubChem CID86667424
Molecular FormulaC31H34F2N4O4S
Molecular Weight596.70 g/mol
Exact Mass596.23
IUPAC Nametert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H34F2N4O4S/c1-19-8-11-24(12-9-19)42(39,40)37-18-26(25-15-21(32)17-34-29(25)37)20-10-13-27(33)28(14-20)35-22-6-5-7-23(16-22)36-30(38)41-31(2,3)4/h8-15,17-18,22-23,35H,5-7,16H2,1-4H3,(H,36,38)/t22-,23+/m0/s1
InChIKeyZWWIXARBMPFSHD-XZOQPEGZSA-N
XLogP6.77
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate (CID 86667424) is tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(N[C@H]4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c3)c3cc(F)cnc32)cc1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate?
The InChIKey is ZWWIXARBMPFSHD-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H34F2N4O4S/c1-19-8-11-24(12-9-19)42(39,40)37-18-26(25-15-21(32)17-34-29(25)37)20-10-13-27(33)28(14-20)35-22-6-5-7-23(16-22)36-30(38)41-31(2,3)4/h8-15,17-18,22-23,35H,5-7,16H2,1-4H3,(H,36,38)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate has a molecular weight of 596.70 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[2-fluoro-5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]anilino]cyclohexyl]carbamate is sourced from PubChem (CID 86667424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).