1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C23H29F3N6O4S — CID 145315697

IUPAC1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCS(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)n1
InChIInChI=1S/C23H29F3N6O4S/c1-37(36)28-20-6-9-32(27-20)22(35)31-12-10-29(11-13-31)15-17-2-3-18(23(24,25)26)14-19(17)30-7-4-16(5-8-30)21(33)34/h2-3,6,9,14,16H,4-5,7-8,10-13,15H2,1H3,(H,27,28)(H,33,34)
InChIKeyFPNVLGCSYOUJFI-UHFFFAOYSA-N
MW542.58 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 145315697) has the molecular formula C23H29F3N6O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID145315697
Molecular FormulaC23H29F3N6O4S
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC Name1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCS(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)n1
InChIInChI=1S/C23H29F3N6O4S/c1-37(36)28-20-6-9-32(27-20)22(35)31-12-10-29(11-13-31)15-17-2-3-18(23(24,25)26)14-19(17)30-7-4-16(5-8-30)21(33)34/h2-3,6,9,14,16H,4-5,7-8,10-13,15H2,1H3,(H,27,28)(H,33,34)
InChIKeyFPNVLGCSYOUJFI-UHFFFAOYSA-N
XLogP2.69
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062159
(3-tert-butylpyrazol-1-yl)-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 161145690
N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413231
N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483088
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 166756567
1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 139413387
[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315620
N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 135332146
N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 145315697) is 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CS(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)n1.
What is the InChIKey of 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is FPNVLGCSYOUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4S/c1-37(36)28-20-6-9-32(27-20)22(35)31-12-10-29(11-13-31)15-17-2-3-18(23(24,25)26)14-19(17)30-7-4-16(5-8-30)21(33)34/h2-3,6,9,14,16H,4-5,7-8,10-13,15H2,1H3,(H,27,28)(H,33,34).
What are the key properties of 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 542.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 145315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).