(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid

C38H40F2N8O7S — CID 146310004

IUPAC(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(COC(=O)N(C)[C@@H](C(=O)O)C(C)C)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)51)47(4)38(52)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(46-34)29-19-48(35-28(29)15-24(39)17-43-35)56(53,54)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,50,51)(H,42,44,46)/t25-,26+,32+/m0/s1
InChIKeyJLWACQNXMHNQPB-NSTRGFCRSA-N
MW790.85 g/mol
LogP5.54
Rot. Bonds12

About (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid

(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid (PubChem CID 146310004) has the molecular formula C38H40F2N8O7S and a molecular weight of 790.85 g/mol. Its IUPAC name is (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid
PubChem CID146310004
Molecular FormulaC38H40F2N8O7S
Molecular Weight790.85 g/mol
Exact Mass790.27
IUPAC Name(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(COC(=O)N(C)[C@@H](C(=O)O)C(C)C)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)51)47(4)38(52)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(46-34)29-19-48(35-28(29)15-24(39)17-43-35)56(53,54)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,50,51)(H,42,44,46)/t25-,26+,32+/m0/s1
InChIKeyJLWACQNXMHNQPB-NSTRGFCRSA-N
XLogP5.54
TPSA198.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.85
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid (CID 146310004) is (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(COC(=O)N(C)[C@@H](C(=O)O)C(C)C)ccn5)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid?
The InChIKey is JLWACQNXMHNQPB-NSTRGFCRSA-N. The full InChI is InChI=1S/C38H40F2N8O7S/c1-21(2)32(37(50)51)47(4)38(52)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(46-34)29-19-48(35-28(29)15-24(39)17-43-35)56(53,54)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,50,51)(H,42,44,46)/t25-,26+,32+/m0/s1.
What are the key properties of (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid?
(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]methoxycarbonyl-methylamino]-3-methylbutanoic acid has a molecular weight of 790.85 g/mol, XLogP of 5.54, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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]methoxycarbonyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 146310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).