3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

C28H24ClF2N3O10 — CID 71074469

IUPAC3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)OCc3oc(=O)oc3C)cc2C(=O)O)c(F)c1F
InChIInChI=1S/C28H24ClF2N3O10/c1-13-21(44-28(40)43-13)12-42-27(39)24(35)17(9-14-5-3-4-6-16(14)29)32-25(36)18-10-19(26(37)38)34(33-18)11-15-7-8-20(41-2)23(31)22(15)30/h3-8,10,17,24,35H,9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,24-/m1/s1
InChIKeyFZXUYYVIYHJQQJ-MZNJEOGPSA-N
MW635.96 g/mol
LogP2.87
Rot. Bonds12

About 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71074469) has the molecular formula C28H24ClF2N3O10 and a molecular weight of 635.96 g/mol. Its IUPAC name is 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID71074469
Molecular FormulaC28H24ClF2N3O10
Molecular Weight635.96 g/mol
Exact Mass635.11
IUPAC Name3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)OCc3oc(=O)oc3C)cc2C(=O)O)c(F)c1F
InChIInChI=1S/C28H24ClF2N3O10/c1-13-21(44-28(40)43-13)12-42-27(39)24(35)17(9-14-5-3-4-6-16(14)29)32-25(36)18-10-19(26(37)38)34(33-18)11-15-7-8-20(41-2)23(31)22(15)30/h3-8,10,17,24,35H,9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,24-/m1/s1
InChIKeyFZXUYYVIYHJQQJ-MZNJEOGPSA-N
XLogP2.87
TPSA183.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.96
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (CID 71074469) is 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is COc1ccc(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)OCc3oc(=O)oc3C)cc2C(=O)O)c(F)c1F.
What is the InChIKey of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is FZXUYYVIYHJQQJ-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H24ClF2N3O10/c1-13-21(44-28(40)43-13)12-42-27(39)24(35)17(9-14-5-3-4-6-16(14)29)32-25(36)18-10-19(26(37)38)34(33-18)11-15-7-8-20(41-2)23(31)22(15)30/h3-8,10,17,24,35H,9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,24-/m1/s1.
What are the key properties of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 635.96 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).