5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one

C24H27FN4O2 — CID 137478095

IUPAC5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one
SMILESCCn1ncc2c(F)cc(-c3ccc(/C(=C/C4CCC(=O)N4)C(C)C)c(OC)n3)cc21
InChIInChI=1S/C24H27FN4O2/c1-5-29-22-11-15(10-20(25)19(22)13-26-29)21-8-7-17(24(28-21)31-4)18(14(2)3)12-16-6-9-23(30)27-16/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,30)/b18-12+
InChIKeyQXQMPFOAJDNCGV-LDADJPATSA-N
MW422.50 g/mol
LogP4.58
Rot. Bonds6

About 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one

5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one (PubChem CID 137478095) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one
PubChem CID137478095
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one
SMILESCCn1ncc2c(F)cc(-c3ccc(/C(=C/C4CCC(=O)N4)C(C)C)c(OC)n3)cc21
InChIInChI=1S/C24H27FN4O2/c1-5-29-22-11-15(10-20(25)19(22)13-26-29)21-8-7-17(24(28-21)31-4)18(14(2)3)12-16-6-9-23(30)27-16/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,30)/b18-12+
InChIKeyQXQMPFOAJDNCGV-LDADJPATSA-N
XLogP4.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one?
The IUPAC name of 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one (CID 137478095) is 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one is CCn1ncc2c(F)cc(-c3ccc(/C(=C/C4CCC(=O)N4)C(C)C)c(OC)n3)cc21.
What is the InChIKey of 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one?
The InChIKey is QXQMPFOAJDNCGV-LDADJPATSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-5-29-22-11-15(10-20(25)19(22)13-26-29)21-8-7-17(24(28-21)31-4)18(14(2)3)12-16-6-9-23(30)27-16/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,30)/b18-12+.
What are the key properties of 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one?
5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one has a molecular weight of 422.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-(1-ethyl-4-fluoroindazol-6-yl)-2-methoxy-3-pyridinyl]-3-methylbut-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 137478095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).