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

C29H35F2N5O4 — CID 134301938

IUPAC4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-2-one
SMILESCc1cc(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/C29H35F2N5O4/c1-16-13-21(34-33-16)24(37)35-11-12-36(28(5,6)26(35)39)25(38)22-15-20-23(40-22)18(27(2,3)4)14-19(32-20)17-7-9-29(30,31)10-8-17/h13-15,17H,7-12H2,1-6H3,(H,33,34)
InChIKeyFUVXEQRILYZVKS-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.35
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-pyrazole-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-pyrazole-3-carbonyl)piperazin-2-one (PubChem CID 134301938) has the molecular formula C29H35F2N5O4 and a molecular weight of 555.63 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-pyrazole-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-pyrazole-3-carbonyl)piperazin-2-one
PubChem CID134301938
Molecular FormulaC29H35F2N5O4
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-2-one
SMILESCc1cc(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/C29H35F2N5O4/c1-16-13-21(34-33-16)24(37)35-11-12-36(28(5,6)26(35)39)25(38)22-15-20-23(40-22)18(27(2,3)4)14-19(32-20)17-7-9-29(30,31)10-8-17/h13-15,17H,7-12H2,1-6H3,(H,33,34)
InChIKeyFUVXEQRILYZVKS-UHFFFAOYSA-N
XLogP5.35
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyrazole-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-pyrazole-3-carbonyl)piperazin-2-one (CID 134301938) is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazole-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-pyrazole-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-pyrazole-3-carbonyl)piperazin-2-one is Cc1cc(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-pyrazole-3-carbonyl)piperazin-2-one?
The InChIKey is FUVXEQRILYZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4/c1-16-13-21(34-33-16)24(37)35-11-12-36(28(5,6)26(35)39)25(38)22-15-20-23(40-22)18(27(2,3)4)14-19(32-20)17-7-9-29(30,31)10-8-17/h13-15,17H,7-12H2,1-6H3,(H,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-pyrazole-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-pyrazole-3-carbonyl)piperazin-2-one has a molecular weight of 555.63 g/mol, XLogP of 5.35, 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-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 134301938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).