4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid

C22H26ClN5O5 — CID 174160483

IUPAC4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)Nc1cnn(C(=O)O)c1)C2
InChIInChI=1S/C22H26ClN5O5/c1-22(2,3)33-21(32)27-6-4-5-18(27)16-8-14(23)7-13-10-26(12-17(13)16)19(29)25-15-9-24-28(11-15)20(30)31/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,25,29)(H,30,31)/t18-/m0/s1
InChIKeyXLSKIMXUUQTWIH-SFHVURJKSA-N
MW475.93 g/mol
LogP4.68
Rot. Bonds2

About 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid

4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid (PubChem CID 174160483) has the molecular formula C22H26ClN5O5 and a molecular weight of 475.93 g/mol. Its IUPAC name is 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
PubChem CID174160483
Molecular FormulaC22H26ClN5O5
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Name4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)Nc1cnn(C(=O)O)c1)C2
InChIInChI=1S/C22H26ClN5O5/c1-22(2,3)33-21(32)27-6-4-5-18(27)16-8-14(23)7-13-10-26(12-17(13)16)19(29)25-15-9-24-28(11-15)20(30)31/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,25,29)(H,30,31)/t18-/m0/s1
InChIKeyXLSKIMXUUQTWIH-SFHVURJKSA-N
XLogP4.68
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
tert-butyl (2R)-2-[6-chloro-2-[(2R)-2-hydroxypropanoyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 174160681
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
CID 175517998
tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
CID 175518071
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175819924
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid?
The IUPAC name of 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid (CID 174160483) is 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)Nc1cnn(C(=O)O)c1)C2.
What is the InChIKey of 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid?
The InChIKey is XLSKIMXUUQTWIH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN5O5/c1-22(2,3)33-21(32)27-6-4-5-18(27)16-8-14(23)7-13-10-26(12-17(13)16)19(29)25-15-9-24-28(11-15)20(30)31/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,25,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid?
4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid has a molecular weight of 475.93 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid is sourced from PubChem (CID 174160483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).