3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide

C21H15F3N6O — CID 142487118

IUPAC3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(-c4ccc(F)cn4)cnc3n2)c1)N1CC(F)C1
InChIInChI=1S/C21H15F3N6O/c22-14-1-4-18(25-8-14)12-5-13-9-30(28-20(13)26-7-12)19-6-16(2-3-17(19)24)27-21(31)29-10-15(23)11-29/h1-9,15H,10-11H2,(H,27,31)
InChIKeySYBIDNPDTVUAIQ-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.95
Rot. Bonds3

About 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide

3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide (PubChem CID 142487118) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
PubChem CID142487118
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(-c4ccc(F)cn4)cnc3n2)c1)N1CC(F)C1
InChIInChI=1S/C21H15F3N6O/c22-14-1-4-18(25-8-14)12-5-13-9-30(28-20(13)26-7-12)19-6-16(2-3-17(19)24)27-21(31)29-10-15(23)11-29/h1-9,15H,10-11H2,(H,27,31)
InChIKeySYBIDNPDTVUAIQ-UHFFFAOYSA-N
XLogP3.95
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The IUPAC name of 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide (CID 142487118) is 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide is O=C(Nc1ccc(F)c(-n2cc3cc(-c4ccc(F)cn4)cnc3n2)c1)N1CC(F)C1.
What is the InChIKey of 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
The InChIKey is SYBIDNPDTVUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c22-14-1-4-18(25-8-14)12-5-13-9-30(28-20(13)26-7-12)19-6-16(2-3-17(19)24)27-21(31)29-10-15(23)11-29/h1-9,15H,10-11H2,(H,27,31).
What are the key properties of 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide?
3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide has a molecular weight of 424.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 142487118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).