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

C21H26F3N5O4 — CID 175984112

IUPAC7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C21H26F3N5O4/c22-21(23,24)20(4-5-20)18(32)28-11-19(12-28)10-27(9-14(19)16(25)30)17(31)13-7-26-29(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H2,25,30)
InChIKeyABRIRSMKCDEUPI-UHFFFAOYSA-N
MW469.46 g/mol
LogP1.31
Rot. Bonds4

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

7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 175984112) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 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-carboxamide.

Molecular Properties

Compound Name7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID175984112
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C21H26F3N5O4/c22-21(23,24)20(4-5-20)18(32)28-11-19(12-28)10-27(9-14(19)16(25)30)17(31)13-7-26-29(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H2,25,30)
InChIKeyABRIRSMKCDEUPI-UHFFFAOYSA-N
XLogP1.31
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 51.31
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-carboxamide?
The IUPAC name of 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 175984112) is 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
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-carboxamide?
The canonical SMILES for 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is NC(=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-carboxamide?
The InChIKey is ABRIRSMKCDEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c22-21(23,24)20(4-5-20)18(32)28-11-19(12-28)10-27(9-14(19)16(25)30)17(31)13-7-26-29(8-13)15-3-1-2-6-33-15/h7-8,14-15H,1-6,9-12H2,(H2,25,30).
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-carboxamide?
7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 1.31, 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-carboxamide is sourced from PubChem (CID 175984112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).