1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea

C28H33F3N6O4S — CID 157102717

IUPAC1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccn4nc(C(F)(F)F)c(C(=O)N5CCC(C)CC5)c4c3)CC2)cc1
InChIInChI=1S/C28H33F3N6O4S/c1-18-7-12-35(13-8-18)26(38)24-23-17-20(11-16-37(23)34-25(24)28(29,30)31)19-9-14-36(15-10-19)42(40,41)22-5-3-21(4-6-22)33-27(39)32-2/h3-6,11,16-19H,7-10,12-15H2,1-2H3,(H2,32,33,39)
InChIKeyAFYHDMHMOWPFBP-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.54
Rot. Bonds5

About 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea

1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea (PubChem CID 157102717) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea
PubChem CID157102717
Molecular FormulaC28H33F3N6O4S
Molecular Weight606.67 g/mol
Exact Mass606.22
IUPAC Name1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccn4nc(C(F)(F)F)c(C(=O)N5CCC(C)CC5)c4c3)CC2)cc1
InChIInChI=1S/C28H33F3N6O4S/c1-18-7-12-35(13-8-18)26(38)24-23-17-20(11-16-37(23)34-25(24)28(29,30)31)19-9-14-36(15-10-19)42(40,41)22-5-3-21(4-6-22)33-27(39)32-2/h3-6,11,16-19H,7-10,12-15H2,1-2H3,(H2,32,33,39)
InChIKeyAFYHDMHMOWPFBP-UHFFFAOYSA-N
XLogP4.54
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 160661520
[5-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyridin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 50848895
N-[4-[4-[3-(pyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]cyclohexanecarboxamide
CID 139392265
5-[1-(4-acetamidophenyl)sulfanylpiperidin-4-yl]-N,N-diethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 153334693
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
CID 47326206
[5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyridin-3-yl]-morpholin-4-ylmethanone
CID 50848733
5-[1-[4-(4-aminobutanoylamino)phenyl]sulfonylpiperidin-4-yl]-N,N-diethylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 139391996
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrazolo[1,5-a]pyridin-3-yl]methanone
CID 160628943
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 31936110

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea (CID 157102717) is 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea is CNC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3ccn4nc(C(F)(F)F)c(C(=O)N5CCC(C)CC5)c4c3)CC2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is AFYHDMHMOWPFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4S/c1-18-7-12-35(13-8-18)26(38)24-23-17-20(11-16-37(23)34-25(24)28(29,30)31)19-9-14-36(15-10-19)42(40,41)22-5-3-21(4-6-22)33-27(39)32-2/h3-6,11,16-19H,7-10,12-15H2,1-2H3,(H2,32,33,39).
What are the key properties of 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea?
1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 606.67 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[3-(4-methylpiperidine-1-carbonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 157102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).