7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C21H25F3N4O5 — CID 175984200

IUPAC7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C21H25F3N4O5/c22-21(23,24)20(4-5-20)18(32)27-11-19(12-27)10-26(9-14(19)17(30)31)16(29)13-7-25-28(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H,30,31)
InChIKeyAYYHINHHBSKQAD-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.91
Rot. Bonds4

About 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 175984200) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID175984200
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C21H25F3N4O5/c22-21(23,24)20(4-5-20)18(32)27-11-19(12-27)10-26(9-14(19)17(30)31)16(29)13-7-25-28(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H,30,31)
InChIKeyAYYHINHHBSKQAD-UHFFFAOYSA-N
XLogP1.91
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 175984200) is 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is O=C(O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is AYYHINHHBSKQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c22-21(23,24)20(4-5-20)18(32)27-11-19(12-27)10-26(9-14(19)17(30)31)16(29)13-7-25-28(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H,30,31).
What are the key properties of 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 470.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 175984200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).