N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide

C21H29F3N6O2S — CID 146287782

IUPACN-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCC(Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)N(C)C
InChIInChI=1S/C21H29F3N6O2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)33(32)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31)
InChIKeyMVWSQJGDYORNCD-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.18
Rot. Bonds7

About N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide

N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (PubChem CID 146287782) has the molecular formula C21H29F3N6O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
PubChem CID146287782
Molecular FormulaC21H29F3N6O2S
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC NameN-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCC(Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)N(C)C
InChIInChI=1S/C21H29F3N6O2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)33(32)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31)
InChIKeyMVWSQJGDYORNCD-UHFFFAOYSA-N
XLogP3.18
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (CID 146287782) is N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is CC(=O)Nc1cc(C(C)N2CCC(Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)N(C)C.
What is the InChIKey of N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The InChIKey is MVWSQJGDYORNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)33(32)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31).
What are the key properties of N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide has a molecular weight of 486.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-dimethylsulfinamoyl-3-[1-[3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 146287782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).