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FQWLMZRVBFEGJN-UHFFFAOYSA-N

C21H26F3N5O2 — CID 66732721

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESFC(F)(F)Cn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)cnc21
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)13-29-19-16(12-26-29)18(27-14-4-8-30-9-5-14)15(11-25-19)17-10-20(31-28-17)6-2-1-3-7-20/h11-12,14H,1-10,13H2,(H,25,27)
InChIKeyFQWLMZRVBFEGJN-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.41
Rot. Bonds4

About FQWLMZRVBFEGJN-UHFFFAOYSA-N

FQWLMZRVBFEGJN-UHFFFAOYSA-N (PubChem CID 66732721) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameFQWLMZRVBFEGJN-UHFFFAOYSA-N
PubChem CID66732721
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESFC(F)(F)Cn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)cnc21
InChIInChI=1S/C21H26F3N5O2/c22-21(23,24)13-29-19-16(12-26-29)18(27-14-4-8-30-9-5-14)15(11-25-19)17-10-20(31-28-17)6-2-1-3-7-20/h11-12,14H,1-10,13H2,(H,25,27)
InChIKeyFQWLMZRVBFEGJN-UHFFFAOYSA-N
XLogP4.41
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of FQWLMZRVBFEGJN-UHFFFAOYSA-N?
The IUPAC name of FQWLMZRVBFEGJN-UHFFFAOYSA-N (CID 66732721) is 5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for FQWLMZRVBFEGJN-UHFFFAOYSA-N?
The canonical SMILES for FQWLMZRVBFEGJN-UHFFFAOYSA-N is FC(F)(F)Cn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)cnc21.
What is the InChIKey of FQWLMZRVBFEGJN-UHFFFAOYSA-N?
The InChIKey is FQWLMZRVBFEGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c22-21(23,24)13-29-19-16(12-26-29)18(27-14-4-8-30-9-5-14)15(11-25-19)17-10-20(31-28-17)6-2-1-3-7-20/h11-12,14H,1-10,13H2,(H,25,27).
What are the key properties of FQWLMZRVBFEGJN-UHFFFAOYSA-N?
FQWLMZRVBFEGJN-UHFFFAOYSA-N has a molecular weight of 437.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for FQWLMZRVBFEGJN-UHFFFAOYSA-N is sourced from PubChem (CID 66732721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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