6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C20H20F3N5O — CID 177156388

IUPAC6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N)nn2cc(F)c(-c3cc(F)c4c(c3)C[C@H]([C@H](C)CCF)C=N4)c12
InChIInChI=1S/C20H20F3N5O/c1-10(3-4-21)13-6-12-5-11(7-14(22)17(12)25-8-13)16-15(23)9-28-18(16)19(29-2)26-20(24)27-28/h5,7-10,13H,3-4,6H2,1-2H3,(H2,24,27)/t10-,13+/m1/s1
InChIKeyBHPFRHLICBCNBV-MFKMUULPSA-N
MW403.41 g/mol
LogP4.14
Rot. Bonds5

About 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156388) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID177156388
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N)nn2cc(F)c(-c3cc(F)c4c(c3)C[C@H]([C@H](C)CCF)C=N4)c12
InChIInChI=1S/C20H20F3N5O/c1-10(3-4-21)13-6-12-5-11(7-14(22)17(12)25-8-13)16-15(23)9-28-18(16)19(29-2)26-20(24)27-28/h5,7-10,13H,3-4,6H2,1-2H3,(H2,24,27)/t10-,13+/m1/s1
InChIKeyBHPFRHLICBCNBV-MFKMUULPSA-N
XLogP4.14
TPSA77.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156388) is 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N)nn2cc(F)c(-c3cc(F)c4c(c3)C[C@H]([C@H](C)CCF)C=N4)c12.
What is the InChIKey of 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BHPFRHLICBCNBV-MFKMUULPSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-10(3-4-21)13-6-12-5-11(7-14(22)17(12)25-8-13)16-15(23)9-28-18(16)19(29-2)26-20(24)27-28/h5,7-10,13H,3-4,6H2,1-2H3,(H2,24,27)/t10-,13+/m1/s1.
What are the key properties of 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 403.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(3R)-8-fluoro-3-[(2R)-4-fluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).