3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid

C22H27F3N6O4 — CID 66624454

IUPAC3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCN(C(=O)O)CC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H27F3N6O4/c1-2-31-19-14(12-26-31)17(27-13-3-9-34-10-4-13)16(18(28-19)22(23,24)25)15-11-21(35-29-15)5-7-30(8-6-21)20(32)33/h12-13H,2-11H2,1H3,(H,27,28)(H,32,33)
InChIKeyFGROPWIFZBJSLY-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.70
Rot. Bonds4

About 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid

3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid (PubChem CID 66624454) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
PubChem CID66624454
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Name3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCN(C(=O)O)CC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H27F3N6O4/c1-2-31-19-14(12-26-31)17(27-13-3-9-34-10-4-13)16(18(28-19)22(23,24)25)15-11-21(35-29-15)5-7-30(8-6-21)20(32)33/h12-13H,2-11H2,1H3,(H,27,28)(H,32,33)
InChIKeyFGROPWIFZBJSLY-UHFFFAOYSA-N
XLogP3.70
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?
The IUPAC name of 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid (CID 66624454) is 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid.
What is the SMILES notation for 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?
The canonical SMILES for 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid is CCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCN(C(=O)O)CC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?
The InChIKey is FGROPWIFZBJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-2-31-19-14(12-26-31)17(27-13-3-9-34-10-4-13)16(18(28-19)22(23,24)25)15-11-21(35-29-15)5-7-30(8-6-21)20(32)33/h12-13H,2-11H2,1H3,(H,27,28)(H,32,33).
What are the key properties of 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid?
3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid is sourced from PubChem (CID 66624454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).