1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid

C24H19ClFN5O4 — CID 174683113

About 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid

1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 174683113) has the molecular formula C24H19ClFN5O4 and a molecular weight of 495.90 g/mol. Its IUPAC name is 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 174683113
• Molecular Formula: C24H19ClFN5O4
• Molecular Weight: 495.90 g/mol
• Exact Mass: 495.11
• IUPAC Name: 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)C1(C(=O)O)CC1)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl
• InChI: InChI=1S/C24H19ClFN5O4/c1-13(35-23(34)24(8-9-24)22(32)33)16-11-28-20(29-19(16)25)18-15-6-4-10-27-21(15)31(30-18)12-14-5-2-3-7-17(14)26/h2-7,10-11,13H,8-9,12H2,1H3,(H,32,33)
• InChIKey: RZKZKKOCAGFVBH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 120.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.90
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid (CID 174683113) is 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid is CC(OC(=O)C1(C(=O)O)CC1)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl.

What is the InChIKey of 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid?

The InChIKey is RZKZKKOCAGFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O4/c1-13(35-23(34)24(8-9-24)22(32)33)16-11-28-20(29-19(16)25)18-15-6-4-10-27-21(15)31(30-18)12-14-5-2-3-7-17(14)26/h2-7,10-11,13H,8-9,12H2,1H3,(H,32,33).

What are the key properties of 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid?

1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 495.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]ethoxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174683113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).