[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

C36H35F5N8O6S — CID 146310039

IUPAC[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCC(NC(=O)c5cc(COC(=O)NCCOCC(F)(F)F)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C36H35F5N8O6S/c1-21-5-7-26(8-6-21)56(52,53)49-18-28(27-14-23(37)16-45-33(27)49)31-44-17-29(38)32(48-31)46-24-3-2-4-25(15-24)47-34(50)30-13-22(9-10-42-30)19-55-35(51)43-11-12-54-20-36(39,40)41/h5-10,13-14,16-18,24-25H,2-4,11-12,15,19-20H2,1H3,(H,43,51)(H,47,50)(H,44,46,48)/t24-,25?/m0/s1
InChIKeySGAQAJRIGAVSCF-SKCDSABHSA-N
MW802.78 g/mol
LogP5.67
Rot. Bonds13

About [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (PubChem CID 146310039) has the molecular formula C36H35F5N8O6S and a molecular weight of 802.78 g/mol. Its IUPAC name is [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
PubChem CID146310039
Molecular FormulaC36H35F5N8O6S
Molecular Weight802.78 g/mol
Exact Mass802.23
IUPAC Name[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCC(NC(=O)c5cc(COC(=O)NCCOCC(F)(F)F)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C36H35F5N8O6S/c1-21-5-7-26(8-6-21)56(52,53)49-18-28(27-14-23(37)16-45-33(27)49)31-44-17-29(38)32(48-31)46-24-3-2-4-25(15-24)47-34(50)30-13-22(9-10-42-30)19-55-35(51)43-11-12-54-20-36(39,40)41/h5-10,13-14,16-18,24-25H,2-4,11-12,15,19-20H2,1H3,(H,43,51)(H,47,50)(H,44,46,48)/t24-,25?/m0/s1
InChIKeySGAQAJRIGAVSCF-SKCDSABHSA-N
XLogP5.67
TPSA179.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.78
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The IUPAC name of [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (CID 146310039) is [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.
What is the SMILES notation for [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The canonical SMILES for [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCC(NC(=O)c5cc(COC(=O)NCCOCC(F)(F)F)ccn5)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The InChIKey is SGAQAJRIGAVSCF-SKCDSABHSA-N. The full InChI is InChI=1S/C36H35F5N8O6S/c1-21-5-7-26(8-6-21)56(52,53)49-18-28(27-14-23(37)16-45-33(27)49)31-44-17-29(38)32(48-31)46-24-3-2-4-25(15-24)47-34(50)30-13-22(9-10-42-30)19-55-35(51)43-11-12-54-20-36(39,40)41/h5-10,13-14,16-18,24-25H,2-4,11-12,15,19-20H2,1H3,(H,43,51)(H,47,50)(H,44,46,48)/t24-,25?/m0/s1.
What are the key properties of [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate has a molecular weight of 802.78 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is sourced from PubChem (CID 146310039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).