methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate

C22H19FN8O3 — CID 78048052

IUPACmethyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(C)NC(=O)c2c[nH]c3ncc(-c4nn(C)c5cc(F)ccc45)nc23)[nH]1
InChIInChI=1S/C22H19FN8O3/c1-10(19-25-9-15(29-19)22(33)34-3)27-21(32)13-7-24-20-18(13)28-14(8-26-20)17-12-5-4-11(23)6-16(12)31(2)30-17/h4-10H,1-3H3,(H,24,26)(H,25,29)(H,27,32)
InChIKeyZFIPVGPZVTUBET-UHFFFAOYSA-N
MW462.45 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate

methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate (PubChem CID 78048052) has the molecular formula C22H19FN8O3 and a molecular weight of 462.45 g/mol. Its IUPAC name is methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate
PubChem CID78048052
Molecular FormulaC22H19FN8O3
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Namemethyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(C)NC(=O)c2c[nH]c3ncc(-c4nn(C)c5cc(F)ccc45)nc23)[nH]1
InChIInChI=1S/C22H19FN8O3/c1-10(19-25-9-15(29-19)22(33)34-3)27-21(32)13-7-24-20-18(13)28-14(8-26-20)17-12-5-4-11(23)6-16(12)31(2)30-17/h4-10H,1-3H3,(H,24,26)(H,25,29)(H,27,32)
InChIKeyZFIPVGPZVTUBET-UHFFFAOYSA-N
XLogP2.65
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate (CID 78048052) is methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C(C)NC(=O)c2c[nH]c3ncc(-c4nn(C)c5cc(F)ccc45)nc23)[nH]1.
What is the InChIKey of methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate?
The InChIKey is ZFIPVGPZVTUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3/c1-10(19-25-9-15(29-19)22(33)34-3)27-21(32)13-7-24-20-18(13)28-14(8-26-20)17-12-5-4-11(23)6-16(12)31(2)30-17/h4-10H,1-3H3,(H,24,26)(H,25,29)(H,27,32).
What are the key properties of methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate?
methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]ethyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 78048052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).