5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide

C20H20F2N6O — CID 164822687

IUPAC5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
SMILESO=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)nc(F)c2)cc2cn[nH]c12
InChIInChI=1S/C20H20F2N6O/c21-14-8-12(9-15(22)26-14)24-16-7-11-10-23-28-17(11)18(27-16)19(29)25-13-3-6-20(13)4-1-2-5-20/h7-10,13H,1-6H2,(H,23,28)(H,25,29)(H,24,26,27)
InChIKeyZSPICRKKXVIJCB-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.83
Rot. Bonds4

About 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide

5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide (PubChem CID 164822687) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
PubChem CID164822687
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
SMILESO=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)nc(F)c2)cc2cn[nH]c12
InChIInChI=1S/C20H20F2N6O/c21-14-8-12(9-15(22)26-14)24-16-7-11-10-23-28-17(11)18(27-16)19(29)25-13-3-6-20(13)4-1-2-5-20/h7-10,13H,1-6H2,(H,23,28)(H,25,29)(H,24,26,27)
InChIKeyZSPICRKKXVIJCB-UHFFFAOYSA-N
XLogP3.83
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide?
The IUPAC name of 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide (CID 164822687) is 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide?
The canonical SMILES for 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide is O=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)nc(F)c2)cc2cn[nH]c12.
What is the InChIKey of 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is ZSPICRKKXVIJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c21-14-8-12(9-15(22)26-14)24-16-7-11-10-23-28-17(11)18(27-16)19(29)25-13-3-6-20(13)4-1-2-5-20/h7-10,13H,1-6H2,(H,23,28)(H,25,29)(H,24,26,27).
What are the key properties of 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide?
5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-4-pyridinyl)amino]-N-spiro[3.4]octan-3-yl-1H-pyrazolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 164822687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).