3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid

C28H31ClN4O5 — CID 122696358

IUPAC3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)O)n2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN4O5/c1-15-17(3)32(14-20-12-13-33(31-20)27(35)36)25-21(15)23(18-8-10-19(29)11-9-18)22(16(2)30-25)24(26(34)37-7)38-28(4,5)6/h8-13,24H,14H2,1-7H3,(H,35,36)/t24-/m0/s1
InChIKeyJLFGNLWISWAYHV-DEOSSOPVSA-N
MW539.03 g/mol
LogP6.08
Rot. Bonds6

About 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid

3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid (PubChem CID 122696358) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid
PubChem CID122696358
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)O)n2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN4O5/c1-15-17(3)32(14-20-12-13-33(31-20)27(35)36)25-21(15)23(18-8-10-19(29)11-9-18)22(16(2)30-25)24(26(34)37-7)38-28(4,5)6/h8-13,24H,14H2,1-7H3,(H,35,36)/t24-/m0/s1
InChIKeyJLFGNLWISWAYHV-DEOSSOPVSA-N
XLogP6.08
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid (CID 122696358) is 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)O)n2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid?
The InChIKey is JLFGNLWISWAYHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-15-17(3)32(14-20-12-13-33(31-20)27(35)36)25-21(15)23(18-8-10-19(29)11-9-18)22(16(2)30-25)24(26(34)37-7)38-28(4,5)6/h8-13,24H,14H2,1-7H3,(H,35,36)/t24-/m0/s1.
What are the key properties of 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid?
3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid has a molecular weight of 539.03 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 122696358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).