methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate

C38H40F2N8O7S — CID 151214601

IUPACmethyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C2)c1)C(C)C
InChIInChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)54-4)46-38(51)55-20-23-12-13-41-31(14-23)36(49)45-26-7-5-6-25(16-26)44-34-30(40)18-42-33(47-34)29-19-48(35-28(29)15-24(39)17-43-35)56(52,53)27-10-8-22(3)9-11-27/h8-15,17-19,21,25-26,32H,5-7,16,20H2,1-4H3,(H,45,49)(H,46,51)(H,42,44,47)/t25-,26+,32+/m0/s1
InChIKeyNKZHGRZGIBNUFH-NSTRGFCRSA-N
MW790.85 g/mol
LogP5.29
Rot. Bonds12

About methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate

methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate (PubChem CID 151214601) has the molecular formula C38H40F2N8O7S and a molecular weight of 790.85 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate
PubChem CID151214601
Molecular FormulaC38H40F2N8O7S
Molecular Weight790.85 g/mol
Exact Mass790.27
IUPAC Namemethyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C2)c1)C(C)C
InChIInChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)54-4)46-38(51)55-20-23-12-13-41-31(14-23)36(49)45-26-7-5-6-25(16-26)44-34-30(40)18-42-33(47-34)29-19-48(35-28(29)15-24(39)17-43-35)56(52,53)27-10-8-22(3)9-11-27/h8-15,17-19,21,25-26,32H,5-7,16,20H2,1-4H3,(H,45,49)(H,46,51)(H,42,44,47)/t25-,26+,32+/m0/s1
InChIKeyNKZHGRZGIBNUFH-NSTRGFCRSA-N
XLogP5.29
TPSA196.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.85
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate (CID 151214601) is methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C2)c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate?
The InChIKey is NKZHGRZGIBNUFH-NSTRGFCRSA-N. The full InChI is InChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)54-4)46-38(51)55-20-23-12-13-41-31(14-23)36(49)45-26-7-5-6-25(16-26)44-34-30(40)18-42-33(47-34)29-19-48(35-28(29)15-24(39)17-43-35)56(52,53)27-10-8-22(3)9-11-27/h8-15,17-19,21,25-26,32H,5-7,16,20H2,1-4H3,(H,45,49)(H,46,51)(H,42,44,47)/t25-,26+,32+/m0/s1.
What are the key properties of methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate?
methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate has a molecular weight of 790.85 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[[(1R,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]methoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 151214601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).