(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H22F2N6O2 — CID 157466727

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 157466727) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 157466727
• Molecular Formula: C24H22F2N6O2
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.18
• IUPAC Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: [C-]#[N+][C@@H]1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F
• InChI: InChI=1S/C24H22F2N6O2/c1-27-16-8-14(16)20-19(26)17(7-13-10-2-4-11(5-3-10)18(13)24(33)34)29-23(30-20)21-15-6-12(25)9-28-22(15)32-31-21/h6,9-11,13-14,16,18H,2-5,7-8H2,(H,33,34)(H,28,31,32)/t10?,11?,13-,14?,16+,18-/m0/s1
• InChIKey: OCZVPNNIMSMBMF-WEONHUFZSA-N
• XLogP: 4.15
• TPSA: 109.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 157466727) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is [C-]#[N+][C@@H]1CC1c1nc(-c2[nH]nc3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is OCZVPNNIMSMBMF-WEONHUFZSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-27-16-8-14(16)20-19(26)17(7-13-10-2-4-11(5-3-10)18(13)24(33)34)29-23(30-20)21-15-6-12(25)9-28-22(15)32-31-21/h6,9-11,13-14,16,18H,2-5,7-8H2,(H,33,34)(H,28,31,32)/t10?,11?,13-,14?,16+,18-/m0/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(2R)-2-isocyanocyclopropyl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 157466727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).