(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol

C19H23FN6O3 — CID 66952490

IUPAC(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
SMILESCOc1cc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@H](O)C4)c23)ccc1F
InChIInChI=1S/C19H23FN6O3/c1-29-16-6-12(2-3-13(16)20)24-19-18-11(4-5-26(18)23-10-22-19)7-25-8-14(27)17(21)15(28)9-25/h2-6,10,14-15,17,27-28H,7-9,21H2,1H3,(H,22,23,24)/t14-,15-/m1/s1
InChIKeyHLXBYPFCHOFLKX-HUUCEWRRSA-N
MW402.43 g/mol
LogP0.49
Rot. Bonds5

About (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol

(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol (PubChem CID 66952490) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol.

Molecular Properties

Compound Name(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
PubChem CID66952490
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
SMILESCOc1cc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@H](O)C4)c23)ccc1F
InChIInChI=1S/C19H23FN6O3/c1-29-16-6-12(2-3-13(16)20)24-19-18-11(4-5-26(18)23-10-22-19)7-25-8-14(27)17(21)15(28)9-25/h2-6,10,14-15,17,27-28H,7-9,21H2,1H3,(H,22,23,24)/t14-,15-/m1/s1
InChIKeyHLXBYPFCHOFLKX-HUUCEWRRSA-N
XLogP0.49
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The IUPAC name of (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol (CID 66952490) is (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol.
What is the SMILES notation for (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The canonical SMILES for (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol is COc1cc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@H](O)C4)c23)ccc1F.
What is the InChIKey of (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The InChIKey is HLXBYPFCHOFLKX-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-29-16-6-12(2-3-13(16)20)24-19-18-11(4-5-26(18)23-10-22-19)7-25-8-14(27)17(21)15(28)9-25/h2-6,10,14-15,17,27-28H,7-9,21H2,1H3,(H,22,23,24)/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol has a molecular weight of 402.43 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol is sourced from PubChem (CID 66952490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).