7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H24F2N4O3S — CID 172634851

IUPAC7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)C1NCC12CN(C1CCOCC1)C2
InChIInChI=1S/C16H24F2N4O3S/c1-15(17,18)12-7-13(21(2)20-12)26(23,24)14-16(8-19-14)9-22(10-16)11-3-5-25-6-4-11/h7,11,14,19H,3-6,8-10H2,1-2H3
InChIKeyYDRKKOKNPFKAQI-UHFFFAOYSA-N
MW390.46 g/mol
LogP0.72
Rot. Bonds4

About 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 172634851) has the molecular formula C16H24F2N4O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID172634851
Molecular FormulaC16H24F2N4O3S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)C1NCC12CN(C1CCOCC1)C2
InChIInChI=1S/C16H24F2N4O3S/c1-15(17,18)12-7-13(21(2)20-12)26(23,24)14-16(8-19-14)9-22(10-16)11-3-5-25-6-4-11/h7,11,14,19H,3-6,8-10H2,1-2H3
InChIKeyYDRKKOKNPFKAQI-UHFFFAOYSA-N
XLogP0.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634874
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 172634829
2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfanyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143982
1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
CID 170144144
N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine
CID 169161414
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143206
4-[(6R)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173595
4-[(6S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-azaspiro[3.4]octan-6-yl]morpholine
CID 174173548
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 176550355
7-[(2-methyl-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 172634830
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[[4-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 170143753

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 172634851) is 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(C)(F)F)cc1S(=O)(=O)C1NCC12CN(C1CCOCC1)C2.
What is the InChIKey of 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is YDRKKOKNPFKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O3S/c1-15(17,18)12-7-13(21(2)20-12)26(23,24)14-16(8-19-14)9-22(10-16)11-3-5-25-6-4-11/h7,11,14,19H,3-6,8-10H2,1-2H3.
What are the key properties of 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 390.46 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 172634851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).