2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C21H24F4N4O3S — CID 25063560

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F4N4O3S/c1-13(14-5-7-17(16(22)11-14)28-33(2,31)32)20(30)26-12-15-6-8-18(21(23,24)25)27-19(15)29-9-3-4-10-29/h5-8,11,13,28H,3-4,9-10,12H2,1-2H3,(H,26,30)
InChIKeyNAELQCOOCWVZJT-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.63
Rot. Bonds7

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 25063560) has the molecular formula C21H24F4N4O3S and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID25063560
Molecular FormulaC21H24F4N4O3S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F4N4O3S/c1-13(14-5-7-17(16(22)11-14)28-33(2,31)32)20(30)26-12-15-6-8-18(21(23,24)25)27-19(15)29-9-3-4-10-29/h5-8,11,13,28H,3-4,9-10,12H2,1-2H3,(H,26,30)
InChIKeyNAELQCOOCWVZJT-UHFFFAOYSA-N
XLogP3.63
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 25063560) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is NAELQCOOCWVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O3S/c1-13(14-5-7-17(16(22)11-14)28-33(2,31)32)20(30)26-12-15-6-8-18(21(23,24)25)27-19(15)29-9-3-4-10-29/h5-8,11,13,28H,3-4,9-10,12H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 488.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 25063560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).