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

C23H21F2N5O2 — CID 170115889

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

(2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170115889) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 170115889
• Molecular Formula: C23H21F2N5O2
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.17
• IUPAC Name: (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2ccnn2c1F
• InChI: InChI=1S/C23H21F2N5O2/c24-13-7-15-16(10-27-22(15)26-9-13)14-8-17(21(25)30-18(14)5-6-28-30)29-20-12-3-1-11(2-4-12)19(20)23(31)32/h5-12,19-20,29H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,19-,20?/m0/s1
• InChIKey: NOVWVUXSINKRHN-LRRHPACXSA-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

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170115889) is (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)c2ccnn2c1F.

What is the InChIKey of (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

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

What are the key properties of (2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-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-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).