N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide

C25H33F3N6O4S — CID 142482945

IUPACN-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H33F3N6O4S/c1-18(35)33(17-19-6-7-20(25(26,27)28)16-21(19)31-11-4-5-12-31)24(2)9-14-32(15-10-24)23(36)34-13-8-22(29-34)30-39(3,37)38/h6-8,13,16H,4-5,9-12,14-15,17H2,1-3H3,(H,29,30)
InChIKeyXGYLLKFLLSFVOK-UHFFFAOYSA-N
MW570.64 g/mol
LogP3.74
Rot. Bonds6

About N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide

N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 142482945) has the molecular formula C25H33F3N6O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID142482945
Molecular FormulaC25H33F3N6O4S
Molecular Weight570.64 g/mol
Exact Mass570.22
IUPAC NameN-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C25H33F3N6O4S/c1-18(35)33(17-19-6-7-20(25(26,27)28)16-21(19)31-11-4-5-12-31)24(2)9-14-32(15-10-24)23(36)34-13-8-22(29-34)30-39(3,37)38/h6-8,13,16H,4-5,9-12,14-15,17H2,1-3H3,(H,29,30)
InChIKeyXGYLLKFLLSFVOK-UHFFFAOYSA-N
XLogP3.74
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide (CID 142482945) is N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N(Cc1ccc(C(F)(F)F)cc1N1CCCC1)C1(C)CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XGYLLKFLLSFVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O4S/c1-18(35)33(17-19-6-7-20(25(26,27)28)16-21(19)31-11-4-5-12-31)24(2)9-14-32(15-10-24)23(36)34-13-8-22(29-34)30-39(3,37)38/h6-8,13,16H,4-5,9-12,14-15,17H2,1-3H3,(H,29,30).
What are the key properties of N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide?
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 570.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 142482945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).