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

C27H33F2N5O3 — CID 134296700

IUPAC4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H33F2N5O3/c1-25(2,3)18-12-19(16-6-8-27(28,29)9-7-16)32-20-13-21(37-22(18)20)23(35)34-11-10-33(17-14-30-31-15-17)24(36)26(34,4)5/h12-16H,6-11H2,1-5H3,(H,30,31)
InChIKeyWNPSMIVJDQPMDH-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.41
Rot. Bonds3

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

4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one (PubChem CID 134296700) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)piperazin-2-one
PubChem CID134296700
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H33F2N5O3/c1-25(2,3)18-12-19(16-6-8-27(28,29)9-7-16)32-20-13-21(37-22(18)20)23(35)34-11-10-33(17-14-30-31-15-17)24(36)26(34,4)5/h12-16H,6-11H2,1-5H3,(H,30,31)
InChIKeyWNPSMIVJDQPMDH-UHFFFAOYSA-N
XLogP5.41
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)piperazin-2-one (CID 134296700) is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)piperazin-2-one is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
The InChIKey is WNPSMIVJDQPMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-25(2,3)18-12-19(16-6-8-27(28,29)9-7-16)32-20-13-21(37-22(18)20)23(35)34-11-10-33(17-14-30-31-15-17)24(36)26(34,4)5/h12-16H,6-11H2,1-5H3,(H,30,31).
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-(1H-pyrazol-4-yl)piperazin-2-one?
4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one has a molecular weight of 513.59 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1H-pyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 134296700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).