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

C36H35ClFN5O6 — CID 134296950

IUPAC5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H35ClFN5O6/c1-35(2,3)23-16-26(21-9-12-24(37)25(38)15-21)39-27-17-29(49-31(23)27)32(44)42-14-13-41(34(47)36(42,4)5)30-18-28(33(45)46)40-43(30)19-20-7-10-22(48-6)11-8-20/h7-12,15-18H,13-14,19H2,1-6H3,(H,45,46)
InChIKeyQXLJFFXVCHTDBO-UHFFFAOYSA-N
MW688.16 g/mol
LogP6.80
Rot. Bonds7

About 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 134296950) has the molecular formula C36H35ClFN5O6 and a molecular weight of 688.16 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID134296950
Molecular FormulaC36H35ClFN5O6
Molecular Weight688.16 g/mol
Exact Mass687.23
IUPAC Name5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H35ClFN5O6/c1-35(2,3)23-16-26(21-9-12-24(37)25(38)15-21)39-27-17-29(49-31(23)27)32(44)42-14-13-41(34(47)36(42,4)5)30-18-28(33(45)46)40-43(30)19-20-7-10-22(48-6)11-8-20/h7-12,15-18H,13-14,19H2,1-6H3,(H,45,46)
InChIKeyQXLJFFXVCHTDBO-UHFFFAOYSA-N
XLogP6.80
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.16
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid (CID 134296950) is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.
What is the InChIKey of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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 QXLJFFXVCHTDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O6/c1-35(2,3)23-16-26(21-9-12-24(37)25(38)15-21)39-27-17-29(49-31(23)27)32(44)42-14-13-41(34(47)36(42,4)5)30-18-28(33(45)46)40-43(30)19-20-7-10-22(48-6)11-8-20/h7-12,15-18H,13-14,19H2,1-6H3,(H,45,46).
What are the key properties of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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 688.16 g/mol, XLogP of 6.80, 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-chloro-3-fluorophenyl)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 134296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).