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

C23H22FN5O2 — CID 166941696

IUPAC(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)n2ccccc12
InChIInChI=1S/C23H22FN5O2/c24-14-9-15-16(11-26-20(15)25-10-14)22-28-21(17-3-1-2-8-29(17)22)27-19-13-6-4-12(5-7-13)18(19)23(30)31/h1-3,8-13,18-19,27H,4-7H2,(H,25,26)(H,30,31)/t12?,13?,18-,19?/m0/s1
InChIKeyQVNKLCCTHCGQIJ-GCFXKKPUSA-N
MW419.46 g/mol
LogP4.32
Rot. Bonds4

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

(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 166941696) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID166941696
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)n2ccccc12
InChIInChI=1S/C23H22FN5O2/c24-14-9-15-16(11-26-20(15)25-10-14)22-28-21(17-3-1-2-8-29(17)22)27-19-13-6-4-12(5-7-13)18(19)23(30)31/h1-3,8-13,18-19,27H,4-7H2,(H,25,26)(H,30,31)/t12?,13?,18-,19?/m0/s1
InChIKeyQVNKLCCTHCGQIJ-GCFXKKPUSA-N
XLogP4.32
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-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)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 166941696) is (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)n2ccccc12.
What is the InChIKey of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QVNKLCCTHCGQIJ-GCFXKKPUSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-14-9-15-16(11-26-20(15)25-10-14)22-28-21(17-3-1-2-8-29(17)22)27-19-13-6-4-12(5-7-13)18(19)23(30)31/h1-3,8-13,18-19,27H,4-7H2,(H,25,26)(H,30,31)/t12?,13?,18-,19?/m0/s1.
What are the key properties of (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 166941696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).