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

C20H22FN5OS — CID 11741661

IUPAC1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCSC3)c(C(=O)NCc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H22FN5OS/c1-2-26-19-16(11-24-26)18(25-15-7-8-28-12-15)17(10-22-19)20(27)23-9-13-3-5-14(21)6-4-13/h3-6,10-11,15H,2,7-9,12H2,1H3,(H,22,25)(H,23,27)
InChIKeyVWXAAMJEIAPWKW-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.44
Rot. Bonds6

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

1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11741661) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID11741661
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCSC3)c(C(=O)NCc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H22FN5OS/c1-2-26-19-16(11-24-26)18(25-15-7-8-28-12-15)17(10-22-19)20(27)23-9-13-3-5-14(21)6-4-13/h3-6,10-11,15H,2,7-9,12H2,1H3,(H,22,25)(H,23,27)
InChIKeyVWXAAMJEIAPWKW-UHFFFAOYSA-N
XLogP3.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 11741661) is 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCSC3)c(C(=O)NCc3ccc(F)cc3)cnc21.
What is the InChIKey of 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is VWXAAMJEIAPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-2-26-19-16(11-24-26)18(25-15-7-8-28-12-15)17(10-22-19)20(27)23-9-13-3-5-14(21)6-4-13/h3-6,10-11,15H,2,7-9,12H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.44, 6 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)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).