1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid

C26H34F3N5O3 — CID 135384094

IUPAC1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)ccc1CN(C)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C26H34F3N5O3/c1-17-5-6-18(2)34(17)22-15-20(26(27,28)29)8-7-19(22)16-31(4)25(3)10-13-32(14-11-25)24(37)33-12-9-21(30-33)23(35)36/h7-9,12,15,17-18H,5-6,10-11,13-14,16H2,1-4H3,(H,35,36)/t17-,18-/m1/s1
InChIKeyASOAAPABTDFPAP-QZTJIDSGSA-N
MW521.58 g/mol
LogP4.93
Rot. Bonds5

About 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384094) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384094
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC Name1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)ccc1CN(C)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C26H34F3N5O3/c1-17-5-6-18(2)34(17)22-15-20(26(27,28)29)8-7-19(22)16-31(4)25(3)10-13-32(14-11-25)24(37)33-12-9-21(30-33)23(35)36/h7-9,12,15,17-18H,5-6,10-11,13-14,16H2,1-4H3,(H,35,36)/t17-,18-/m1/s1
InChIKeyASOAAPABTDFPAP-QZTJIDSGSA-N
XLogP4.93
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11655217, Example 410
CID 135383761
1-((R)-4-(2-((S)-3-fluoropyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-2-methylpiperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383767
1-(1-(2-(8-oxa-3-azabicyclo[3.2.1]-octan-3-yl)-4-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383774
1-(4-(2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383830
(R)-1-(2-methyl-4-((3-(trifluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384005
4-chloro-1-(2-(4-(pyrrolidin-1-yl)-2-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384018
1-(4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384031
(R)-1-(2-methyl-4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384044
1-(1-(3-methyl-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384098
1-[4-[[2-Morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384105
1-(4-(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384114
1-(4-((5-chloro-2-(trifluoromethyl)-benzyl)-(methyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384125

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384094) is 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid is C[C@@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)ccc1CN(C)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is ASOAAPABTDFPAP-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-17-5-6-18(2)34(17)22-15-20(26(27,28)29)8-7-19(22)16-31(4)25(3)10-13-32(14-11-25)24(37)33-12-9-21(30-33)23(35)36/h7-9,12,15,17-18H,5-6,10-11,13-14,16H2,1-4H3,(H,35,36)/t17-,18-/m1/s1.
What are the key properties of 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 521.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).