2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C25H33F3N6O5S — CID 135388344

IUPAC2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC1(N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H33F3N6O5S/c1-24(8-13-32(14-9-24)23(37)34-12-7-21(29-34)30-40(2,38)39)33(17-22(35)36)16-18-5-6-19(25(26,27)28)15-20(18)31-10-3-4-11-31/h5-7,12,15H,3-4,8-11,13-14,16-17H2,1-2H3,(H,29,30)(H,35,36)
InChIKeyMWSOQHMDQWXKJT-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.28
Rot. Bonds8

About 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 135388344) has the molecular formula C25H33F3N6O5S and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID135388344
Molecular FormulaC25H33F3N6O5S
Molecular Weight586.64 g/mol
Exact Mass586.22
IUPAC Name2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC1(N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H33F3N6O5S/c1-24(8-13-32(14-9-24)23(37)34-12-7-21(29-34)30-40(2,38)39)33(17-22(35)36)16-18-5-6-19(25(26,27)28)15-20(18)31-10-3-4-11-31/h5-7,12,15H,3-4,8-11,13-14,16-17H2,1-2H3,(H,29,30)(H,35,36)
InChIKeyMWSOQHMDQWXKJT-UHFFFAOYSA-N
XLogP3.28
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 135388344) is 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC1(N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2N2CCCC2)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is MWSOQHMDQWXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O5S/c1-24(8-13-32(14-9-24)23(37)34-12-7-21(29-34)30-40(2,38)39)33(17-22(35)36)16-18-5-6-19(25(26,27)28)15-20(18)31-10-3-4-11-31/h5-7,12,15H,3-4,8-11,13-14,16-17H2,1-2H3,(H,29,30)(H,35,36).
What are the key properties of 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 586.64 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 135388344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).