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

C24H22FN5O4 — CID 164787256

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cnccn2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C24H22FN5O4/c1-3-15-19(30-23(32)21(15)25)12-34-24-17-9-20(33-2)18(22(26)31)8-16(17)13(10-29-24)4-5-14-11-27-6-7-28-14/h6-11,15,19,21H,3,12H2,1-2H3,(H2,26,31)(H,30,32)/t15-,19+,21-/m0/s1
InChIKeyKVGCXPLSABJOKD-DLVCFXQMSA-N
MW463.47 g/mol
LogP1.77
Rot. Bonds6

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

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide (PubChem CID 164787256) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide
PubChem CID164787256
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cnccn2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C24H22FN5O4/c1-3-15-19(30-23(32)21(15)25)12-34-24-17-9-20(33-2)18(22(26)31)8-16(17)13(10-29-24)4-5-14-11-27-6-7-28-14/h6-11,15,19,21H,3,12H2,1-2H3,(H2,26,31)(H,30,32)/t15-,19+,21-/m0/s1
InChIKeyKVGCXPLSABJOKD-DLVCFXQMSA-N
XLogP1.77
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide (CID 164787256) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#Cc2cnccn2)c2cc(C(N)=O)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-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide?
The InChIKey is KVGCXPLSABJOKD-DLVCFXQMSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-3-15-19(30-23(32)21(15)25)12-34-24-17-9-20(33-2)18(22(26)31)8-16(17)13(10-29-24)4-5-14-11-27-6-7-28-14/h6-11,15,19,21H,3,12H2,1-2H3,(H2,26,31)(H,30,32)/t15-,19+,21-/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-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 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-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 164787256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).