1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone

C23H22F2N6O2 — CID 170641890

IUPAC1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCOc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2cc(F)c(-c3ccc4ncccc4c3)c12
InChIInChI=1S/C23H22F2N6O2/c1-13(32)30-9-7-19(16(24)11-30)27-23-28-22(33-2)21-20(17(25)12-31(21)29-23)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10,12,16,19H,7,9,11H2,1-2H3,(H,27,29)/t16-,19+/m1/s1
InChIKeyLEIDPMLPFUZNGY-APWZRJJASA-N
MW452.47 g/mol
LogP3.46
Rot. Bonds4

About 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone

1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone (PubChem CID 170641890) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone
PubChem CID170641890
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCOc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2cc(F)c(-c3ccc4ncccc4c3)c12
InChIInChI=1S/C23H22F2N6O2/c1-13(32)30-9-7-19(16(24)11-30)27-23-28-22(33-2)21-20(17(25)12-31(21)29-23)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10,12,16,19H,7,9,11H2,1-2H3,(H,27,29)/t16-,19+/m1/s1
InChIKeyLEIDPMLPFUZNGY-APWZRJJASA-N
XLogP3.46
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone (CID 170641890) is 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone is COc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2cc(F)c(-c3ccc4ncccc4c3)c12.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is LEIDPMLPFUZNGY-APWZRJJASA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-13(32)30-9-7-19(16(24)11-30)27-23-28-22(33-2)21-20(17(25)12-31(21)29-23)15-5-6-18-14(10-15)4-3-8-26-18/h3-6,8,10,12,16,19H,7,9,11H2,1-2H3,(H,27,29)/t16-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone?
1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 452.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170641890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).