6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid

C30H29ClF2N4O4 — CID 134296763

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(F)c(C(=O)O)n4)CC3(C)C)oc12
InChIInChI=1S/C30H29ClF2N4O4/c1-29(2,3)17-13-21(16-6-7-18(31)20(33)12-16)34-22-14-23(41-26(17)22)27(38)37-11-10-36(15-30(37,4)5)24-9-8-19(32)25(35-24)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(H,39,40)
InChIKeyZKLBFOIJVLKETN-UHFFFAOYSA-N
MW583.04 g/mol
LogP6.56
Rot. Bonds4

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 134296763) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID134296763
Molecular FormulaC30H29ClF2N4O4
Molecular Weight583.04 g/mol
Exact Mass582.18
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(F)c(C(=O)O)n4)CC3(C)C)oc12
InChIInChI=1S/C30H29ClF2N4O4/c1-29(2,3)17-13-21(16-6-7-18(31)20(33)12-16)34-22-14-23(41-26(17)22)27(38)37-11-10-36(15-30(37,4)5)24-9-8-19(32)25(35-24)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(H,39,40)
InChIKeyZKLBFOIJVLKETN-UHFFFAOYSA-N
XLogP6.56
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid (CID 134296763) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(F)c(C(=O)O)n4)CC3(C)C)oc12.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is ZKLBFOIJVLKETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c1-29(2,3)17-13-21(16-6-7-18(31)20(33)12-16)34-22-14-23(41-26(17)22)27(38)37-11-10-36(15-30(37,4)5)24-9-8-19(32)25(35-24)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(H,39,40).
What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid?
6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 134296763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).