1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide

C22H24F5N5O2S — CID 171800791

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC34CC4)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C22H24F5N5O2S/c1-19(9-21(23,24)10-19)11-32-17(18(33)30-12-3-6-29-14(7-12)35(2,28)34)15(22(25,26)27)16(31-32)13-8-20(13)4-5-20/h3,6-7,13,28H,4-5,8-11H2,1-2H3,(H,29,30,33)
InChIKeyCEWDUTAKCFBULC-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.29
Rot. Bonds6

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800791) has the molecular formula C22H24F5N5O2S and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800791
Molecular FormulaC22H24F5N5O2S
Molecular Weight517.52 g/mol
Exact Mass517.16
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC34CC4)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C22H24F5N5O2S/c1-19(9-21(23,24)10-19)11-32-17(18(33)30-12-3-6-29-14(7-12)35(2,28)34)15(22(25,26)27)16(31-32)13-8-20(13)4-5-20/h3,6-7,13,28H,4-5,8-11H2,1-2H3,(H,29,30,33)
InChIKeyCEWDUTAKCFBULC-UHFFFAOYSA-N
XLogP5.29
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800791) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC34CC4)nn2CC2(C)CC(F)(F)C2)ccn1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CEWDUTAKCFBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N5O2S/c1-19(9-21(23,24)10-19)11-32-17(18(33)30-12-3-6-29-14(7-12)35(2,28)34)15(22(25,26)27)16(31-32)13-8-20(13)4-5-20/h3,6-7,13,28H,4-5,8-11H2,1-2H3,(H,29,30,33).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).