2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane

C21H34F2N4O3S — CID 169161213

IUPAC2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane
SMILESCC.CC(F)(F)c1cc(S(=O)(=O)N2CC3(CN(C4CCOCC4)C3)C2)n(CC2CC2)n1
InChIInChI=1S/C19H28F2N4O3S.C2H6/c1-18(20,21)16-8-17(25(22-16)9-14-2-3-14)29(26,27)24-12-19(13-24)10-23(11-19)15-4-6-28-7-5-15;1-2/h8,14-15H,2-7,9-13H2,1H3;1-2H3
InChIKeyJKTMWCXGYIBZFX-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.92
Rot. Bonds6

About 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane

2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane (PubChem CID 169161213) has the molecular formula C21H34F2N4O3S and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane
PubChem CID169161213
Molecular FormulaC21H34F2N4O3S
Molecular Weight460.59 g/mol
Exact Mass460.23
IUPAC Name2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane
SMILESCC.CC(F)(F)c1cc(S(=O)(=O)N2CC3(CN(C4CCOCC4)C3)C2)n(CC2CC2)n1
InChIInChI=1S/C19H28F2N4O3S.C2H6/c1-18(20,21)16-8-17(25(22-16)9-14-2-3-14)29(26,27)24-12-19(13-24)10-23(11-19)15-4-6-28-7-5-15;1-2/h8,14-15H,2-7,9-13H2,1H3;1-2H3
InChIKeyJKTMWCXGYIBZFX-UHFFFAOYSA-N
XLogP2.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane?
The IUPAC name of 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane (CID 169161213) is 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane is CC.CC(F)(F)c1cc(S(=O)(=O)N2CC3(CN(C4CCOCC4)C3)C2)n(CC2CC2)n1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane?
The InChIKey is JKTMWCXGYIBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O3S.C2H6/c1-18(20,21)16-8-17(25(22-16)9-14-2-3-14)29(26,27)24-12-19(13-24)10-23(11-19)15-4-6-28-7-5-15;1-2/h8,14-15H,2-7,9-13H2,1H3;1-2H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane?
2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane has a molecular weight of 460.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-3-(1,1-difluoroethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane;ethane is sourced from PubChem (CID 169161213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).