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

C21H29F3N6O3S — CID 146287789

IUPACN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29F3N6O3S/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)34(32,33)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31)/t14?,16-/m1/s1
InChIKeyPVRDKFPMSZONTA-BZSJEYESSA-N
MW502.56 g/mol
LogP2.84
Rot. Bonds7

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

N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (PubChem CID 146287789) has the molecular formula C21H29F3N6O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
PubChem CID146287789
Molecular FormulaC21H29F3N6O3S
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29F3N6O3S/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)34(32,33)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31)/t14?,16-/m1/s1
InChIKeyPVRDKFPMSZONTA-BZSJEYESSA-N
XLogP2.84
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (CID 146287789) is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is CC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The InChIKey is PVRDKFPMSZONTA-BZSJEYESSA-N. The full InChI is InChI=1S/C21H29F3N6O3S/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)34(32,33)28(4)5/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31)/t14?,16-/m1/s1.
What are the key properties of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide has a molecular weight of 502.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 146287789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).