5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid

C21H26FN5O3 — CID 175599335

IUPAC5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
SMILESCCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(F)c1.O=CO
InChIInChI=1S/C20H24FN5O.CH2O2/c1-3-13-10-15(21)18(17(27)11-13)19-16-7-5-9-26(16)20(24-23-19)22-14-6-4-8-25(2)12-14;2-1-3/h5,7,9-11,14,27H,3-4,6,8,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t14-;/m1./s1
InChIKeyIERBLGXWYZCCCY-PFEQFJNWSA-N
MW415.47 g/mol
LogP3.01
Rot. Bonds4

About 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid

5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid (PubChem CID 175599335) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid.

Molecular Properties

Compound Name5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
PubChem CID175599335
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
SMILESCCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(F)c1.O=CO
InChIInChI=1S/C20H24FN5O.CH2O2/c1-3-13-10-15(21)18(17(27)11-13)19-16-7-5-9-26(16)20(24-23-19)22-14-6-4-8-25(2)12-14;2-1-3/h5,7,9-11,14,27H,3-4,6,8,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t14-;/m1./s1
InChIKeyIERBLGXWYZCCCY-PFEQFJNWSA-N
XLogP3.01
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid?
The IUPAC name of 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid (CID 175599335) is 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid.
What is the SMILES notation for 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid?
The canonical SMILES for 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid is CCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(F)c1.O=CO.
What is the InChIKey of 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid?
The InChIKey is IERBLGXWYZCCCY-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H24FN5O.CH2O2/c1-3-13-10-15(21)18(17(27)11-13)19-16-7-5-9-26(16)20(24-23-19)22-14-6-4-8-25(2)12-14;2-1-3/h5,7,9-11,14,27H,3-4,6,8,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t14-;/m1./s1.
What are the key properties of 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid?
5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid has a molecular weight of 415.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid is sourced from PubChem (CID 175599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).