(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C25H22FN7O2 — CID 146523247

IUPAC(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H22FN7O2/c26-14-7-15-16(9-28-22(15)27-8-14)23-29-10-17-18(19-5-6-30-32-19)11-33(24(17)31-23)21-13-3-1-12(2-4-13)20(21)25(34)35/h5-13,20-21H,1-4H2,(H,27,28)(H,30,32)(H,34,35)/t12?,13?,20-,21-/m1/s1
InChIKeyHAGNNSHVESFUFY-SCNHYAOASA-N
MW471.50 g/mol
LogP4.57
Rot. Bonds4

About (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146523247) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146523247
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H22FN7O2/c26-14-7-15-16(9-28-22(15)27-8-14)23-29-10-17-18(19-5-6-30-32-19)11-33(24(17)31-23)21-13-3-1-12(2-4-13)20(21)25(34)35/h5-13,20-21H,1-4H2,(H,27,28)(H,30,32)(H,34,35)/t12?,13?,20-,21-/m1/s1
InChIKeyHAGNNSHVESFUFY-SCNHYAOASA-N
XLogP4.57
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146523247) is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HAGNNSHVESFUFY-SCNHYAOASA-N. The full InChI is InChI=1S/C25H22FN7O2/c26-14-7-15-16(9-28-22(15)27-8-14)23-29-10-17-18(19-5-6-30-32-19)11-33(24(17)31-23)21-13-3-1-12(2-4-13)20(21)25(34)35/h5-13,20-21H,1-4H2,(H,27,28)(H,30,32)(H,34,35)/t12?,13?,20-,21-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 471.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146523247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).