(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

C24H20F2N4O — CID 134197892

IUPAC(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C24H20F2N4O/c25-24(26)12-23(13-24)10-15(11-23)21(31)18-4-1-3-14-9-16(6-7-17(14)18)28-22-20-19(29-30-22)5-2-8-27-20/h1-9,15H,10-13H2,(H2,28,29,30)
InChIKeySAGHSVXILYHLJJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.86
Rot. Bonds4

About (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (PubChem CID 134197892) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
PubChem CID134197892
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C24H20F2N4O/c25-24(26)12-23(13-24)10-15(11-23)21(31)18-4-1-3-14-9-16(6-7-17(14)18)28-22-20-19(29-30-22)5-2-8-27-20/h1-9,15H,10-13H2,(H2,28,29,30)
InChIKeySAGHSVXILYHLJJ-UHFFFAOYSA-N
XLogP5.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The IUPAC name of (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (CID 134197892) is (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.
What is the SMILES notation for (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The canonical SMILES for (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is O=C(c1cccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The InChIKey is SAGHSVXILYHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O/c25-24(26)12-23(13-24)10-15(11-23)21(31)18-4-1-3-14-9-16(6-7-17(14)18)28-22-20-19(29-30-22)5-2-8-27-20/h1-9,15H,10-13H2,(H2,28,29,30).
What are the key properties of (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
(2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone has a molecular weight of 418.45 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorospiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 134197892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).