(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H27F3N6O4 — CID 155826324

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)cc1C(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c1-3-25-16(9-14(2)23-25)17(26)24-12-19(13-24)6-5-15(11-27-19)10-22-18-20-7-4-8-21-18;3-2(4,5)1(6)7/h4,7-9,15H,3,5-6,10-13H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyYUURQVRTRDYRCV-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.37
Rot. Bonds5

About (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826324) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155826324
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)cc1C(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c1-3-25-16(9-14(2)23-25)17(26)24-12-19(13-24)6-5-15(11-27-19)10-22-18-20-7-4-8-21-18;3-2(4,5)1(6)7/h4,7-9,15H,3,5-6,10-13H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyYUURQVRTRDYRCV-UHFFFAOYSA-N
XLogP2.37
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155826324) is (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is CCn1nc(C)cc1C(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YUURQVRTRDYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.C2HF3O2/c1-3-25-16(9-14(2)23-25)17(26)24-12-19(13-24)6-5-15(11-27-19)10-22-18-20-7-4-8-21-18;3-2(4,5)1(6)7/h4,7-9,15H,3,5-6,10-13H2,1-2H3,(H,20,21,22);(H,6,7).
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).