1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile

C24H20FN5O3 — CID 164787202

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C24H20FN5O3/c1-3-17-20(30-23(31)22(17)25)12-33-24-19-7-21(32-2)16(8-26)6-18(19)15(11-29-24)5-4-14-9-27-13-28-10-14/h6-7,9-11,13,17,20,22H,3,12H2,1-2H3,(H,30,31)/t17-,20+,22-/m0/s1
InChIKeyBOIXCKPAIGHZID-WEYGHZABSA-N
MW445.45 g/mol
LogP2.55
Rot. Bonds5

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile (PubChem CID 164787202) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
PubChem CID164787202
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C24H20FN5O3/c1-3-17-20(30-23(31)22(17)25)12-33-24-19-7-21(32-2)16(8-26)6-18(19)15(11-29-24)5-4-14-9-27-13-28-10-14/h6-7,9-11,13,17,20,22H,3,12H2,1-2H3,(H,30,31)/t17-,20+,22-/m0/s1
InChIKeyBOIXCKPAIGHZID-WEYGHZABSA-N
XLogP2.55
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile 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 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile (CID 164787202) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The InChIKey is BOIXCKPAIGHZID-WEYGHZABSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-3-17-20(30-23(31)22(17)25)12-33-24-19-7-21(32-2)16(8-26)6-18(19)15(11-29-24)5-4-14-9-27-13-28-10-14/h6-7,9-11,13,17,20,22H,3,12H2,1-2H3,(H,30,31)/t17-,20+,22-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile has a molecular weight of 445.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile is sourced from PubChem (CID 164787202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).