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

C28H28ClN5O5 — CID 122574044

IUPAC3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H28ClN5O5/c1-27(2,3)17-12-18(15-6-8-16(29)9-7-15)30-19-13-21(39-23(17)19)24(35)34-11-10-33(26(38)28(34,4)5)22-14-20(25(36)37)31-32-22/h6-9,12-14H,10-11H2,1-5H3,(H,31,32)(H,36,37)
InChIKeyYZLWZGAKRUNLIO-UHFFFAOYSA-N
MW550.02 g/mol
LogP5.13
Rot. Bonds4

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

3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 122574044) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID122574044
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H28ClN5O5/c1-27(2,3)17-12-18(15-6-8-16(29)9-7-15)30-19-13-21(39-23(17)19)24(35)34-11-10-33(26(38)28(34,4)5)22-14-20(25(36)37)31-32-22/h6-9,12-14H,10-11H2,1-5H3,(H,31,32)(H,36,37)
InChIKeyYZLWZGAKRUNLIO-UHFFFAOYSA-N
XLogP5.13
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (CID 122574044) is 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12.
What is the InChIKey of 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is YZLWZGAKRUNLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-27(2,3)17-12-18(15-6-8-16(29)9-7-15)30-19-13-21(39-23(17)19)24(35)34-11-10-33(26(38)28(34,4)5)22-14-20(25(36)37)31-32-22/h6-9,12-14H,10-11H2,1-5H3,(H,31,32)(H,36,37).
What are the key properties of 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?
3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 550.02 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 122574044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).