(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H22ClF5N4O6 — CID 129315194

IUPAC(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C24H21ClF2N4O4.C2HF3O2/c25-13-3-4-21(16(8-13)19-5-6-29-31(19)14-11-28-12-14)35-22-10-17(26)15(9-18(22)27)23(32)30-7-1-2-20(30)24(33)34;3-2(4,5)1(6)7/h3-6,8-10,14,20,28H,1-2,7,11-12H2,(H,33,34);(H,6,7)/t20-;/m0./s1
InChIKeyJKPROKYTXPBJJB-BDQAORGHSA-N
MW616.93 g/mol
LogP4.74
Rot. Bonds6

About (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 129315194) has the molecular formula C26H22ClF5N4O6 and a molecular weight of 616.93 g/mol. Its IUPAC name is (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID129315194
Molecular FormulaC26H22ClF5N4O6
Molecular Weight616.93 g/mol
Exact Mass616.11
IUPAC Name(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C24H21ClF2N4O4.C2HF3O2/c25-13-3-4-21(16(8-13)19-5-6-29-31(19)14-11-28-12-14)35-22-10-17(26)15(9-18(22)27)23(32)30-7-1-2-20(30)24(33)34;3-2(4,5)1(6)7/h3-6,8-10,14,20,28H,1-2,7,11-12H2,(H,33,34);(H,6,7)/t20-;/m0./s1
InChIKeyJKPROKYTXPBJJB-BDQAORGHSA-N
XLogP4.74
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.93
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118652161
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2H-1,3-thiazole-3-carbonitrile
CID 87286319
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
1-(4-chloro-2-fluorobenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 42948700
1-(5-chloro-2-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60706860
N-(3-acetamido-4-fluorophenyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 55625292
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 129315194) is (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F.
What is the InChIKey of (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JKPROKYTXPBJJB-BDQAORGHSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4.C2HF3O2/c25-13-3-4-21(16(8-13)19-5-6-29-31(19)14-11-28-12-14)35-22-10-17(26)15(9-18(22)27)23(32)30-7-1-2-20(30)24(33)34;3-2(4,5)1(6)7/h3-6,8-10,14,20,28H,1-2,7,11-12H2,(H,33,34);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 616.93 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).