methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate

C22H21FN4O3 — CID 140921514

IUPACmethyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
SMILESCCc1cc(C(=O)OC)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C22H21FN4O3/c1-3-11-6-19(22(29)30-2)25-9-15(11)12-4-13-7-20(26-10-16(13)18(24)5-12)27-21(28)14-8-17(14)23/h4-7,9-10,14,17H,3,8,24H2,1-2H3,(H,26,27,28)/t14-,17+/m1/s1
InChIKeyIOZVSXIBKYALNP-PBHICJAKSA-N
MW408.43 g/mol
LogP3.52
Rot. Bonds5

About methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate

methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate (PubChem CID 140921514) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
PubChem CID140921514
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namemethyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
SMILESCCc1cc(C(=O)OC)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C22H21FN4O3/c1-3-11-6-19(22(29)30-2)25-9-15(11)12-4-13-7-20(26-10-16(13)18(24)5-12)27-21(28)14-8-17(14)23/h4-7,9-10,14,17H,3,8,24H2,1-2H3,(H,26,27,28)/t14-,17+/m1/s1
InChIKeyIOZVSXIBKYALNP-PBHICJAKSA-N
XLogP3.52
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate (CID 140921514) is methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate is CCc1cc(C(=O)OC)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate?
The InChIKey is IOZVSXIBKYALNP-PBHICJAKSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-3-11-6-19(22(29)30-2)25-9-15(11)12-4-13-7-20(26-10-16(13)18(24)5-12)27-21(28)14-8-17(14)23/h4-7,9-10,14,17H,3,8,24H2,1-2H3,(H,26,27,28)/t14-,17+/m1/s1.
What are the key properties of methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate?
methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate is sourced from PubChem (CID 140921514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).