3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H21FN4O2 — CID 57388201

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1ccnc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C21H21FN4O2/c22-13-7-15-16(10-25-20(15)24-9-13)17-8-14(5-6-23-17)26-19-12-3-1-11(2-4-12)18(19)21(27)28/h5-12,18-19H,1-4H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyBPQQGJPVBRTAFF-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.07
Rot. Bonds4

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 57388201) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID57388201
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1ccnc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C21H21FN4O2/c22-13-7-15-16(10-25-20(15)24-9-13)17-8-14(5-6-23-17)26-19-12-3-1-11(2-4-12)18(19)21(27)28/h5-12,18-19H,1-4H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyBPQQGJPVBRTAFF-UHFFFAOYSA-N
XLogP4.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 57388201) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1ccnc(-c2c[nH]c3ncc(F)cc23)c1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BPQQGJPVBRTAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-13-7-15-16(10-25-20(15)24-9-13)17-8-14(5-6-23-17)26-19-12-3-1-11(2-4-12)18(19)21(27)28/h5-12,18-19H,1-4H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 57388201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).