1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid

C22H25F4N5O3 — CID 135383767

IUPAC1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](F)C2)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C22H25F4N5O3/c1-14-11-28(8-9-30(14)21(34)31-7-5-18(27-31)20(32)33)12-15-2-3-16(22(24,25)26)10-19(15)29-6-4-17(23)13-29/h2-3,5,7,10,14,17H,4,6,8-9,11-13H2,1H3,(H,32,33)/t14-,17+/m1/s1
InChIKeyJDOVQCAVNMMVCK-PBHICJAKSA-N
MW483.47 g/mol
LogP3.32
Rot. Bonds4

About 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135383767) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135383767
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](F)C2)CCN1C(=O)n1ccc(C(=O)O)n1
InChIInChI=1S/C22H25F4N5O3/c1-14-11-28(8-9-30(14)21(34)31-7-5-18(27-31)20(32)33)12-15-2-3-16(22(24,25)26)10-19(15)29-6-4-17(23)13-29/h2-3,5,7,10,14,17H,4,6,8-9,11-13H2,1H3,(H,32,33)/t14-,17+/m1/s1
InChIKeyJDOVQCAVNMMVCK-PBHICJAKSA-N
XLogP3.32
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11655217, Example 410
CID 135383761
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-(4-((2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-(methyl)amino)-4-methylpiperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384094
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-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135383767) is 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid is C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CC[C@H](F)C2)CCN1C(=O)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is JDOVQCAVNMMVCK-PBHICJAKSA-N. The full InChI is InChI=1S/C22H25F4N5O3/c1-14-11-28(8-9-30(14)21(34)31-7-5-18(27-31)20(32)33)12-15-2-3-16(22(24,25)26)10-19(15)29-6-4-17(23)13-29/h2-3,5,7,10,14,17H,4,6,8-9,11-13H2,1H3,(H,32,33)/t14-,17+/m1/s1.
What are the key properties of 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 483.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135383767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).