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

C25H23FN4O — CID 134191769

IUPAC(2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESCC1(F)CC2(CC(C(=O)c3cccc4cc(Nc5n[nH]c6cccnc56)ccc34)C2)C1
InChIInChI=1S/C25H23FN4O/c1-24(26)13-25(14-24)11-16(12-25)22(31)19-5-2-4-15-10-17(7-8-18(15)19)28-23-21-20(29-30-23)6-3-9-27-21/h2-10,16H,11-14H2,1H3,(H2,28,29,30)
InChIKeySQQLNQNURSUKIR-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.96
Rot. Bonds4

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

(2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (PubChem CID 134191769) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
PubChem CID134191769
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name(2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESCC1(F)CC2(CC(C(=O)c3cccc4cc(Nc5n[nH]c6cccnc56)ccc34)C2)C1
InChIInChI=1S/C25H23FN4O/c1-24(26)13-25(14-24)11-16(12-25)22(31)19-5-2-4-15-10-17(7-8-18(15)19)28-23-21-20(29-30-23)6-3-9-27-21/h2-10,16H,11-14H2,1H3,(H2,28,29,30)
InChIKeySQQLNQNURSUKIR-UHFFFAOYSA-N
XLogP5.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The IUPAC name of (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (CID 134191769) is (2-fluoro-2-methylspiro[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-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The canonical SMILES for (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is CC1(F)CC2(CC(C(=O)c3cccc4cc(Nc5n[nH]c6cccnc56)ccc34)C2)C1.
What is the InChIKey of (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The InChIKey is SQQLNQNURSUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-24(26)13-25(14-24)11-16(12-25)22(31)19-5-2-4-15-10-17(7-8-18(15)19)28-23-21-20(29-30-23)6-3-9-27-21/h2-10,16H,11-14H2,1H3,(H2,28,29,30).
What are the key properties of (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
(2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone has a molecular weight of 414.48 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylspiro[3.3]heptan-6-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 134191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).