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

C28H27ClFN5O5 — CID 122573843

IUPAC3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H27ClFN5O5/c1-27(2,3)15-11-18(14-6-7-16(29)17(30)10-14)31-19-12-21(40-23(15)19)24(36)35-9-8-34(26(39)28(35,4)5)22-13-20(25(37)38)32-33-22/h6-7,10-13H,8-9H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyYSNVSWWKPPUSIV-UHFFFAOYSA-N
MW568.01 g/mol
LogP5.27
Rot. Bonds4

About 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 122573843) has the molecular formula C28H27ClFN5O5 and a molecular weight of 568.01 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID122573843
Molecular FormulaC28H27ClFN5O5
Molecular Weight568.01 g/mol
Exact Mass567.17
IUPAC Name3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)[nH]n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H27ClFN5O5/c1-27(2,3)15-11-18(14-6-7-16(29)17(30)10-14)31-19-12-21(40-23(15)19)24(36)35-9-8-34(26(39)28(35,4)5)22-13-20(25(37)38)32-33-22/h6-7,10-13H,8-9H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyYSNVSWWKPPUSIV-UHFFFAOYSA-N
XLogP5.27
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (CID 122573843) is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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)c(F)c2)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is YSNVSWWKPPUSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O5/c1-27(2,3)15-11-18(14-6-7-16(29)17(30)10-14)31-19-12-21(40-23(15)19)24(36)35-9-8-34(26(39)28(35,4)5)22-13-20(25(37)38)32-33-22/h6-7,10-13H,8-9H2,1-5H3,(H,32,33)(H,37,38).
What are the key properties of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 568.01 g/mol, XLogP of 5.27, 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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 122573843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).