4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one

C28H34F2N6O4 — CID 134296646

IUPAC4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one
SMILESCc1nc(C(=O)N2CCN(C(=O)c3cc4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H34F2N6O4/c1-15-31-22(34-33-15)24(38)35-11-12-36(27(5,6)25(35)39)23(37)20-14-19-21(40-20)17(26(2,3)4)13-18(32-19)16-7-9-28(29,30)10-8-16/h13-14,16H,7-12H2,1-6H3,(H,31,33,34)
InChIKeyHNGTWZQDGBRLLL-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.75
Rot. Bonds3

About 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one

4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one (PubChem CID 134296646) has the molecular formula C28H34F2N6O4 and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one
PubChem CID134296646
Molecular FormulaC28H34F2N6O4
Molecular Weight556.61 g/mol
Exact Mass556.26
IUPAC Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one
SMILESCc1nc(C(=O)N2CCN(C(=O)c3cc4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H34F2N6O4/c1-15-31-22(34-33-15)24(38)35-11-12-36(27(5,6)25(35)39)23(37)20-14-19-21(40-20)17(26(2,3)4)13-18(32-19)16-7-9-28(29,30)10-8-16/h13-14,16H,7-12H2,1-6H3,(H,31,33,34)
InChIKeyHNGTWZQDGBRLLL-UHFFFAOYSA-N
XLogP4.75
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one (CID 134296646) is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one is Cc1nc(C(=O)N2CCN(C(=O)c3cc4nc(C5CCC(F)(F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1.
What is the InChIKey of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one?
The InChIKey is HNGTWZQDGBRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O4/c1-15-31-22(34-33-15)24(38)35-11-12-36(27(5,6)25(35)39)23(37)20-14-19-21(40-20)17(26(2,3)4)13-18(32-19)16-7-9-28(29,30)10-8-16/h13-14,16H,7-12H2,1-6H3,(H,31,33,34).
What are the key properties of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one?
4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one has a molecular weight of 556.61 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 134296646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).