bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride

C40H42Cl2F4N10O5 — CID 121488178

IUPACbis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/2C20H19F2N5O2.2ClH.H2O/c2*21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;;;/h2*5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2*1H;1H2/t2*9?,10?,15-,16-;;;/m00.../s1
InChIKeyWPLSKBKDOCXXMO-KIHJVYKPSA-N
MW889.74 g/mol
LogP7.22
Rot. Bonds8

About bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride

bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride (PubChem CID 121488178) has the molecular formula C40H42Cl2F4N10O5 and a molecular weight of 889.74 g/mol. Its IUPAC name is bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride
PubChem CID121488178
Molecular FormulaC40H42Cl2F4N10O5
Molecular Weight889.74 g/mol
Exact Mass888.27
IUPAC Namebis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/2C20H19F2N5O2.2ClH.H2O/c2*21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;;;/h2*5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2*1H;1H2/t2*9?,10?,15-,16-;;;/m00.../s1
InChIKeyWPLSKBKDOCXXMO-KIHJVYKPSA-N
XLogP7.22
TPSA239.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.74
LogP ≤ 57.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride?
The IUPAC name of bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride (CID 121488178) is bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride.
What is the SMILES notation for bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride?
The canonical SMILES for bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride is Cl.Cl.O.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride?
The InChIKey is WPLSKBKDOCXXMO-KIHJVYKPSA-N. The full InChI is InChI=1S/2C20H19F2N5O2.2ClH.H2O/c2*21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29;;;/h2*5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27);2*1H;1H2/t2*9?,10?,15-,16-;;;/m00.../s1.
What are the key properties of bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride?
bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride has a molecular weight of 889.74 g/mol, XLogP of 7.22, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid);hydrate;dihydrochloride is sourced from PubChem (CID 121488178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).