(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid

C29H30F2N8O7 — CID 158587933

IUPAC(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid
SMILESC[C@@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O.O=CO
InChIInChI=1S/C28H28F2N8O5.CH2O2/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23;2-1-3/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38);1H,(H,2,3)/t14-,17+,18-;/m1./s1
InChIKeyHUBGXPGHLQNZLU-DOEGHLOTSA-N
MW640.60 g/mol
LogP3.25
Rot. Bonds9

About (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid

(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid (PubChem CID 158587933) has the molecular formula C29H30F2N8O7 and a molecular weight of 640.60 g/mol. Its IUPAC name is (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid
PubChem CID158587933
Molecular FormulaC29H30F2N8O7
Molecular Weight640.60 g/mol
Exact Mass640.22
IUPAC Name(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid
SMILESC[C@@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O.O=CO
InChIInChI=1S/C28H28F2N8O5.CH2O2/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23;2-1-3/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38);1H,(H,2,3)/t14-,17+,18-;/m1./s1
InChIKeyHUBGXPGHLQNZLU-DOEGHLOTSA-N
XLogP3.25
TPSA221.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic 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-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid?
The IUPAC name of (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid (CID 158587933) is (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid.
What is the SMILES notation for (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid?
The canonical SMILES for (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid is C[C@@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O.O=CO.
What is the InChIKey of (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid?
The InChIKey is HUBGXPGHLQNZLU-DOEGHLOTSA-N. The full InChI is InChI=1S/C28H28F2N8O5.CH2O2/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23;2-1-3/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38);1H,(H,2,3)/t14-,17+,18-;/m1./s1.
What are the key properties of (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid?
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid has a molecular weight of 640.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid;formic acid is sourced from PubChem (CID 158587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).