4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H21F2N5O5 — CID 126741360

IUPAC4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC(=O)N1CC(c2nn(-c3cc(F)cc(F)c3)c3nc(C(=O)O)cc(-c4ccc(NC(C)=O)cc4)c23)C1
InChIInChI=1S/C26H21F2N5O5/c1-13(34)29-18-5-3-14(4-6-18)20-10-21(25(35)36)30-24-22(20)23(15-11-32(12-15)26(37)38-2)31-33(24)19-8-16(27)7-17(28)9-19/h3-10,15H,11-12H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyMIOYFKPBSZYYRK-UHFFFAOYSA-N
MW521.48 g/mol
LogP4.19
Rot. Bonds5

About 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741360) has the molecular formula C26H21F2N5O5 and a molecular weight of 521.48 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741360
Molecular FormulaC26H21F2N5O5
Molecular Weight521.48 g/mol
Exact Mass521.15
IUPAC Name4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC(=O)N1CC(c2nn(-c3cc(F)cc(F)c3)c3nc(C(=O)O)cc(-c4ccc(NC(C)=O)cc4)c23)C1
InChIInChI=1S/C26H21F2N5O5/c1-13(34)29-18-5-3-14(4-6-18)20-10-21(25(35)36)30-24-22(20)23(15-11-32(12-15)26(37)38-2)31-33(24)19-8-16(27)7-17(28)9-19/h3-10,15H,11-12H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyMIOYFKPBSZYYRK-UHFFFAOYSA-N
XLogP4.19
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741360) is 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is COC(=O)N1CC(c2nn(-c3cc(F)cc(F)c3)c3nc(C(=O)O)cc(-c4ccc(NC(C)=O)cc4)c23)C1.
What is the InChIKey of 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is MIOYFKPBSZYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O5/c1-13(34)29-18-5-3-14(4-6-18)20-10-21(25(35)36)30-24-22(20)23(15-11-32(12-15)26(37)38-2)31-33(24)19-8-16(27)7-17(28)9-19/h3-10,15H,11-12H2,1-2H3,(H,29,34)(H,35,36).
What are the key properties of 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 521.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-3-(1-methoxycarbonylazetidin-3-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).