tert-butyl 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-carboxylate

C32H39ClN4O5 — CID 122705747

IUPACtert-butyl 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-carboxylate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)OC(C)(C)C)n2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN4O5/c1-18-20(3)36(17-23-15-16-37(35-23)30(39)42-32(7,8)9)28-24(18)26(21-11-13-22(33)14-12-21)25(19(2)34-28)27(29(38)40-10)41-31(4,5)6/h11-16,27H,17H2,1-10H3/t27-/m0/s1
InChIKeyHLGOTLYVHCSMRM-MHZLTWQESA-N
MW595.14 g/mol
LogP7.34
Rot. Bonds6

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 122705747) has the molecular formula C32H39ClN4O5 and a molecular weight of 595.14 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID122705747
Molecular FormulaC32H39ClN4O5
Molecular Weight595.14 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 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-carboxylate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)OC(C)(C)C)n2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN4O5/c1-18-20(3)36(17-23-15-16-37(35-23)30(39)42-32(7,8)9)28-24(18)26(21-11-13-22(33)14-12-21)25(19(2)34-28)27(29(38)40-10)41-31(4,5)6/h11-16,27H,17H2,1-10H3/t27-/m0/s1
InChIKeyHLGOTLYVHCSMRM-MHZLTWQESA-N
XLogP7.34
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 122705747) is tert-butyl 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-carboxylate.
What is the SMILES notation for tert-butyl 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-carboxylate?
The canonical SMILES for tert-butyl 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-carboxylate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccn(C(=O)OC(C)(C)C)n2)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 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-carboxylate?
The InChIKey is HLGOTLYVHCSMRM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39ClN4O5/c1-18-20(3)36(17-23-15-16-37(35-23)30(39)42-32(7,8)9)28-24(18)26(21-11-13-22(33)14-12-21)25(19(2)34-28)27(29(38)40-10)41-31(4,5)6/h11-16,27H,17H2,1-10H3/t27-/m0/s1.
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 595.14 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 122705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).