4-[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 122573861

IUPAC4-[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(Cn2cc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3=O)c(C(=O)O)n2)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)43-14-13-42(34(47)36(43,4)5)28-19-41(40-30(28)33(45)46)18-20-7-10-22(48-6)11-8-20/h7-12,15-17,19H,13-14,18H2,1-6H3,(H,45,46)
InChIKeyYKXHQRUVLMHJHG-UHFFFAOYSA-N
MW688.16 g/mol
LogP6.80
Rot. Bonds7

About 4-[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

4-[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 122573861) has the molecular formula C36H35ClFN5O6 and a molecular weight of 688.16 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID122573861
Molecular FormulaC36H35ClFN5O6
Molecular Weight688.16 g/mol
Exact Mass687.23
IUPAC Name4-[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(Cn2cc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3=O)c(C(=O)O)n2)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)43-14-13-42(34(47)36(43,4)5)28-19-41(40-30(28)33(45)46)18-20-7-10-22(48-6)11-8-20/h7-12,15-17,19H,13-14,18H2,1-6H3,(H,45,46)
InChIKeyYKXHQRUVLMHJHG-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 4-[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 4-[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 4-[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 122573861) is 4-[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 4-[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 4-[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(Cn2cc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3=O)c(C(=O)O)n2)cc1.
What is the InChIKey of 4-[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 YKXHQRUVLMHJHG-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)43-14-13-42(34(47)36(43,4)5)28-19-41(40-30(28)33(45)46)18-20-7-10-22(48-6)11-8-20/h7-12,15-17,19H,13-14,18H2,1-6H3,(H,45,46).
What are the key properties of 4-[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?
4-[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 4-[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 122573861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).