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

C32H41FN4O4 — CID 134296866

IUPAC6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nc(C(=O)O)ccc5F)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C32H41FN4O4/c1-30(2,3)20-16-23(19-10-12-31(4,5)13-11-19)34-24-17-25(41-26(20)24)28(38)37-15-14-36(18-32(37,6)7)27-21(33)8-9-22(35-27)29(39)40/h8-9,16-17,19H,10-15,18H2,1-7H3,(H,39,40)
InChIKeyNRGYTMWDWCUCNW-UHFFFAOYSA-N
MW564.70 g/mol
LogP6.78
Rot. Bonds4

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

6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 134296866) has the molecular formula C32H41FN4O4 and a molecular weight of 564.70 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
PubChem CID134296866
Molecular FormulaC32H41FN4O4
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Name6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
SMILESCC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nc(C(=O)O)ccc5F)CC4(C)C)cc3n2)CC1
InChIInChI=1S/C32H41FN4O4/c1-30(2,3)20-16-23(19-10-12-31(4,5)13-11-19)34-24-17-25(41-26(20)24)28(38)37-15-14-36(18-32(37,6)7)27-21(33)8-9-22(35-27)29(39)40/h8-9,16-17,19H,10-15,18H2,1-7H3,(H,39,40)
InChIKeyNRGYTMWDWCUCNW-UHFFFAOYSA-N
XLogP6.78
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-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-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid (CID 134296866) is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5nc(C(=O)O)ccc5F)CC4(C)C)cc3n2)CC1.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is NRGYTMWDWCUCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O4/c1-30(2,3)20-16-23(19-10-12-31(4,5)13-11-19)34-24-17-25(41-26(20)24)28(38)37-15-14-36(18-32(37,6)7)27-21(33)8-9-22(35-27)29(39)40/h8-9,16-17,19H,10-15,18H2,1-7H3,(H,39,40).
What are the key properties of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 564.70 g/mol, XLogP of 6.78, 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-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 134296866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).