[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C30H40F2N4O4 — CID 134296816

IUPAC[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CC6(C5)CC(F)(F)C6)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C30H40F2N4O4/c1-26(2,3)19-9-22(35-16-29(17-35)13-30(31,32)14-29)33-20-10-21(40-23(19)20)25(38)36-8-7-34(15-27(36,4)5)24(37)18-11-28(6,39)12-18/h9-10,18,39H,7-8,11-17H2,1-6H3
InChIKeyLPNRIRBPXUXUED-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.58
Rot. Bonds3

About [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 134296816) has the molecular formula C30H40F2N4O4 and a molecular weight of 558.67 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID134296816
Molecular FormulaC30H40F2N4O4
Molecular Weight558.67 g/mol
Exact Mass558.30
IUPAC Name[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CC6(C5)CC(F)(F)C6)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C30H40F2N4O4/c1-26(2,3)19-9-22(35-16-29(17-35)13-30(31,32)14-29)33-20-10-21(40-23(19)20)25(38)36-8-7-34(15-27(36,4)5)24(37)18-11-28(6,39)12-18/h9-10,18,39H,7-8,11-17H2,1-6H3
InChIKeyLPNRIRBPXUXUED-UHFFFAOYSA-N
XLogP4.58
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 134296816) is [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CC6(C5)CC(F)(F)C6)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.
What is the InChIKey of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is LPNRIRBPXUXUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O4/c1-26(2,3)19-9-22(35-16-29(17-35)13-30(31,32)14-29)33-20-10-21(40-23(19)20)25(38)36-8-7-34(15-27(36,4)5)24(37)18-11-28(6,39)12-18/h9-10,18,39H,7-8,11-17H2,1-6H3.
What are the key properties of [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 558.67 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-tert-butyl-5-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 134296816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).