(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-methylbutanoic acid

C37H38F2N8O7S — CID 146310040

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]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(COC(=O)N[C@@H](C(=O)O)C(C)C)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C37H38F2N8O7S/c1-20(2)31(36(49)50)45-37(51)54-19-22-11-12-40-30(13-22)35(48)44-25-6-4-5-24(15-25)43-33-29(39)17-41-32(46-33)28-18-47(34-27(28)14-23(38)16-42-34)55(52,53)26-9-7-21(3)8-10-26/h7-14,16-18,20,24-25,31H,4-6,15,19H2,1-3H3,(H,44,48)(H,45,51)(H,49,50)(H,41,43,46)/t24-,25+,31+/m0/s1
InChIKeyHXVTUKUJOSYBDZ-NVDQFQLTSA-N
MW776.82 g/mol
LogP5.20
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]methoxycarbonylamino]-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]methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 146310040) has the molecular formula C37H38F2N8O7S and a molecular weight of 776.82 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]methoxycarbonylamino]-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]methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID146310040
Molecular FormulaC37H38F2N8O7S
Molecular Weight776.82 g/mol
Exact Mass776.26
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]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(COC(=O)N[C@@H](C(=O)O)C(C)C)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C37H38F2N8O7S/c1-20(2)31(36(49)50)45-37(51)54-19-22-11-12-40-30(13-22)35(48)44-25-6-4-5-24(15-25)43-33-29(39)17-41-32(46-33)28-18-47(34-27(28)14-23(38)16-42-34)55(52,53)26-9-7-21(3)8-10-26/h7-14,16-18,20,24-25,31H,4-6,15,19H2,1-3H3,(H,44,48)(H,45,51)(H,49,50)(H,41,43,46)/t24-,25+,31+/m0/s1
InChIKeyHXVTUKUJOSYBDZ-NVDQFQLTSA-N
XLogP5.20
TPSA207.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 55.20
H-Bond Donors ≤ 54
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]methoxycarbonylamino]-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]methoxycarbonylamino]-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]methoxycarbonylamino]-3-methylbutanoic acid (CID 146310040) 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]methoxycarbonylamino]-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]methoxycarbonylamino]-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]methoxycarbonylamino]-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@@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]methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is HXVTUKUJOSYBDZ-NVDQFQLTSA-N. The full InChI is InChI=1S/C37H38F2N8O7S/c1-20(2)31(36(49)50)45-37(51)54-19-22-11-12-40-30(13-22)35(48)44-25-6-4-5-24(15-25)43-33-29(39)17-41-32(46-33)28-18-47(34-27(28)14-23(38)16-42-34)55(52,53)26-9-7-21(3)8-10-26/h7-14,16-18,20,24-25,31H,4-6,15,19H2,1-3H3,(H,44,48)(H,45,51)(H,49,50)(H,41,43,46)/t24-,25+,31+/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]methoxycarbonylamino]-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]methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 776.82 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 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]methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 146310040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).