5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C24H26FN7O3 — CID 135204132

IUPAC5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(OC5CCNC5)c34)cc2F)no1
InChIInChI=1S/C24H26FN7O3/c1-24(2,3)23-29-20(32-35-23)21(33)28-11-14-5-4-13(10-17(14)25)16-7-9-27-19-18(16)22(31-30-19)34-15-6-8-26-12-15/h4-5,7,9-10,15,26H,6,8,11-12H2,1-3H3,(H,28,33)(H,27,30,31)
InChIKeyBIIHDSRJYWJQIA-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.12
Rot. Bonds6

About 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204132) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135204132
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(OC5CCNC5)c34)cc2F)no1
InChIInChI=1S/C24H26FN7O3/c1-24(2,3)23-29-20(32-35-23)21(33)28-11-14-5-4-13(10-17(14)25)16-7-9-27-19-18(16)22(31-30-19)34-15-6-8-26-12-15/h4-5,7,9-10,15,26H,6,8,11-12H2,1-3H3,(H,28,33)(H,27,30,31)
InChIKeyBIIHDSRJYWJQIA-UHFFFAOYSA-N
XLogP3.12
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204132) is 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(OC5CCNC5)c34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BIIHDSRJYWJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-24(2,3)23-29-20(32-35-23)21(33)28-11-14-5-4-13(10-17(14)25)16-7-9-27-19-18(16)22(31-30-19)34-15-6-8-26-12-15/h4-5,7,9-10,15,26H,6,8,11-12H2,1-3H3,(H,28,33)(H,27,30,31).
What are the key properties of 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-fluoro-4-(3-pyrrolidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).