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

C25H22FN5O3 — CID 167095407

IUPAC1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C25H22FN5O3/c1-3-18-21(31-24(32)23(18)26)6-7-34-25-20-9-22(33-2)17(10-27)8-19(20)16(13-30-25)5-4-15-11-28-14-29-12-15/h8-9,11-14,18,21,23H,3,6-7H2,1-2H3,(H,31,32)/t18-,21+,23-/m0/s1
InChIKeySFXYEXJHZJYNAI-ZEYPLWLESA-N
MW459.48 g/mol
LogP2.94
Rot. Bonds6

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

1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile (PubChem CID 167095407) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
PubChem CID167095407
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C25H22FN5O3/c1-3-18-21(31-24(32)23(18)26)6-7-34-25-20-9-22(33-2)17(10-27)8-19(20)16(13-30-25)5-4-15-11-28-14-29-12-15/h8-9,11-14,18,21,23H,3,6-7H2,1-2H3,(H,31,32)/t18-,21+,23-/m0/s1
InChIKeySFXYEXJHZJYNAI-ZEYPLWLESA-N
XLogP2.94
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The IUPAC name of 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile (CID 167095407) is 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The canonical SMILES for 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#Cc2cncnc2)c2cc(C#N)c(OC)cc12.
What is the InChIKey of 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
The InChIKey is SFXYEXJHZJYNAI-ZEYPLWLESA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-3-18-21(31-24(32)23(18)26)6-7-34-25-20-9-22(33-2)17(10-27)8-19(20)16(13-30-25)5-4-15-11-28-14-29-12-15/h8-9,11-14,18,21,23H,3,6-7H2,1-2H3,(H,31,32)/t18-,21+,23-/m0/s1.
What are the key properties of 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile?
1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile has a molecular weight of 459.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxy-4-(2-pyrimidin-5-ylethynyl)isoquinoline-6-carbonitrile is sourced from PubChem (CID 167095407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).