5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid

C36H36ClN5O6 — CID 122573904

IUPAC5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H36ClN5O6/c1-35(2,3)25-17-26(22-9-11-23(37)12-10-22)38-27-18-29(48-31(25)27)32(43)41-16-15-40(34(46)36(41,4)5)30-19-28(33(44)45)39-42(30)20-21-7-13-24(47-6)14-8-21/h7-14,17-19H,15-16,20H2,1-6H3,(H,44,45)
InChIKeyGIMBWIWEXWMNST-UHFFFAOYSA-N
MW670.17 g/mol
LogP6.66
Rot. Bonds7

About 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid

5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 122573904) has the molecular formula C36H36ClN5O6 and a molecular weight of 670.17 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID122573904
Molecular FormulaC36H36ClN5O6
Molecular Weight670.17 g/mol
Exact Mass669.24
IUPAC Name5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H36ClN5O6/c1-35(2,3)25-17-26(22-9-11-23(37)12-10-22)38-27-18-29(48-31(25)27)32(43)41-16-15-40(34(46)36(41,4)5)30-19-28(33(44)45)39-42(30)20-21-7-13-24(47-6)14-8-21/h7-14,17-19H,15-16,20H2,1-6H3,(H,44,45)
InChIKeyGIMBWIWEXWMNST-UHFFFAOYSA-N
XLogP6.66
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.17
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (CID 122573904) is 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid is COc1ccc(Cn2nc(C(=O)O)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.
What is the InChIKey of 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is GIMBWIWEXWMNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O6/c1-35(2,3)25-17-26(22-9-11-23(37)12-10-22)38-27-18-29(48-31(25)27)32(43)41-16-15-40(34(46)36(41,4)5)30-19-28(33(44)45)39-42(30)20-21-7-13-24(47-6)14-8-21/h7-14,17-19H,15-16,20H2,1-6H3,(H,44,45).
What are the key properties of 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid?
5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 670.17 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 122573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).