1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C20H22FN5O2 — CID 44561053

IUPAC1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H22FN5O2/c1-2-26-19-16(12-23-26)18(24-15-7-9-28-10-8-15)17(11-22-19)20(27)25-14-5-3-13(21)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,22,24)(H,25,27)
InChIKeyBSOANZJESJRKQB-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.43
Rot. Bonds5

About 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 44561053) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID44561053
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H22FN5O2/c1-2-26-19-16(12-23-26)18(24-15-7-9-28-10-8-15)17(11-22-19)20(27)25-14-5-3-13(21)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,22,24)(H,25,27)
InChIKeyBSOANZJESJRKQB-UHFFFAOYSA-N
XLogP3.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 44561053) is 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(F)cc3)cnc21.
What is the InChIKey of 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BSOANZJESJRKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-2-26-19-16(12-23-26)18(24-15-7-9-28-10-8-15)17(11-22-19)20(27)25-14-5-3-13(21)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3,(H,22,24)(H,25,27).
What are the key properties of 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 44561053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).