(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H22FN5O4S — CID 155542018

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C22H22FN5O4S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-33(31,32)8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
InChIKeyLOBDJIYGRIVZBK-CERTXYRMSA-N
MW471.51 g/mol
LogP2.89
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155542018) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155542018
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C22H22FN5O4S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-33(31,32)8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
InChIKeyLOBDJIYGRIVZBK-CERTXYRMSA-N
XLogP2.89
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155542018) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CS(=O)(=O)C2.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LOBDJIYGRIVZBK-CERTXYRMSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-33(31,32)8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155542018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).