N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

C23H17ClFN5O2S — CID 137002025

About N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 137002025) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
• PubChem CID: 137002025
• Molecular Formula: C23H17ClFN5O2S
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.08
• IUPAC Name: N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
• SMILES: O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]nc3ncc(-c4cccs4)cc23)c[nH]1
• InChI: InChI=1S/C23H17ClFN5O2S/c24-16-7-12(3-4-17(16)25)19(11-31)28-23(32)18-8-14(10-26-18)21-15-6-13(20-2-1-5-33-20)9-27-22(15)30-29-21/h1-10,19,26,31H,11H2,(H,28,32)(H,27,29,30)
• InChIKey: QFABMRBESFSJCI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (CID 137002025) is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]nc3ncc(-c4cccs4)cc23)c[nH]1.

What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?

The InChIKey is QFABMRBESFSJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c24-16-7-12(3-4-17(16)25)19(11-31)28-23(32)18-8-14(10-26-18)21-15-6-13(20-2-1-5-33-20)9-27-22(15)30-29-21/h1-10,19,26,31H,11H2,(H,28,32)(H,27,29,30).

What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 481.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 137002025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).