(2S)-3-[[7-fluoro-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

C23H21F2N5O2 — CID 166941701

About (2S)-3-[[7-fluoro-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-[[7-fluoro-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 166941701) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2S)-3-[[7-fluoro-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-[[7-fluoro-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: 166941701
• Molecular Formula: C23H21F2N5O2
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.17
• IUPAC Name: (2S)-3-[[7-fluoro-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
• SMILES: O=C(O)[C@H]1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)n2ccc(F)cc12
• InChI: InChI=1S/C23H21F2N5O2/c24-13-5-6-30-17(8-13)21(28-19-12-3-1-11(2-4-12)18(19)23(31)32)29-22(30)16-10-27-20-15(16)7-14(25)9-26-20/h5-12,18-19,28H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19?/m0/s1
• InChIKey: UPWVCVRQWVIUAG-XRZPOZQXSA-N
• XLogP: 4.46
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-fluoro-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-[[7-fluoro-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 166941701) is (2S)-3-[[7-fluoro-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-[[7-fluoro-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-[[7-fluoro-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)n2ccc(F)cc12.

What is the InChIKey of (2S)-3-[[7-fluoro-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 UPWVCVRQWVIUAG-XRZPOZQXSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-13-5-6-30-17(8-13)21(28-19-12-3-1-11(2-4-12)18(19)23(31)32)29-22(30)16-10-27-20-15(16)7-14(25)9-26-20/h5-12,18-19,28H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19?/m0/s1.

What are the key properties of (2S)-3-[[7-fluoro-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-[[7-fluoro-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 437.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[7-fluoro-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 166941701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).