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

C27H27ClFN5O3 — CID 134296701

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccn[nH]4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H27ClFN5O3/c1-26(2,3)16-13-19(15-6-7-17(28)18(29)12-15)31-20-14-21(37-23(16)20)24(35)34-11-10-33(22-8-9-30-32-22)25(36)27(34,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,30,32)
InChIKeyYVBACBXARCALJD-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.58
Rot. Bonds3

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

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one (PubChem CID 134296701) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one
PubChem CID134296701
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccn[nH]4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H27ClFN5O3/c1-26(2,3)16-13-19(15-6-7-17(28)18(29)12-15)31-20-14-21(37-23(16)20)24(35)34-11-10-33(22-8-9-30-32-22)25(36)27(34,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,30,32)
InChIKeyYVBACBXARCALJD-UHFFFAOYSA-N
XLogP5.58
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one (CID 134296701) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccn[nH]4)C(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one?
The InChIKey is YVBACBXARCALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-26(2,3)16-13-19(15-6-7-17(28)18(29)12-15)31-20-14-21(37-23(16)20)24(35)34-11-10-33(22-8-9-30-32-22)25(36)27(34,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,30,32).
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one has a molecular weight of 524.00 g/mol, XLogP of 5.58, 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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-5-yl)piperazin-2-one is sourced from PubChem (CID 134296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).