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

C42H41ClF4N8O4 — CID 157379161

IUPACbis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride
SMILESCl.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/2C21H20F2N4O2.ClH/c2*22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29;/h2*5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29);1H/t2*10?,11?,13-,18-;/m00./s1
InChIKeyKRROUCFZKRVGJL-MDSHRHBASA-N
MW833.29 g/mol
LogP8.38
Rot. Bonds8

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

bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride (PubChem CID 157379161) has the molecular formula C42H41ClF4N8O4 and a molecular weight of 833.29 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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride.

Molecular Properties

Compound Namebis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride
PubChem CID157379161
Molecular FormulaC42H41ClF4N8O4
Molecular Weight833.29 g/mol
Exact Mass832.29
IUPAC Namebis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride
SMILESCl.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/2C21H20F2N4O2.ClH/c2*22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29;/h2*5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29);1H/t2*10?,11?,13-,18-;/m00./s1
InChIKeyKRROUCFZKRVGJL-MDSHRHBASA-N
XLogP8.38
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.29
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride 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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride?
The IUPAC name of bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride (CID 157379161) is bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride.
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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride?
The canonical SMILES for bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride is Cl.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride?
The InChIKey is KRROUCFZKRVGJL-MDSHRHBASA-N. The full InChI is InChI=1S/2C21H20F2N4O2.ClH/c2*22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29;/h2*5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29);1H/t2*10?,11?,13-,18-;/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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride?
bis((2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride has a molecular weight of 833.29 g/mol, XLogP of 8.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]methyl]bicyclo[2.2.2]octane-2-carboxylic acid);hydrochloride is sourced from PubChem (CID 157379161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).