(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

C17H16ClFN4O2 — CID 170062429

IUPAC(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C17H16ClFN4O2/c18-11-4-2-1-3-10(11)14-7-12(19)15-8-20-17(22-23(14)15)21-13-5-6-25-9-16(13)24/h1-4,7-8,13,16,24H,5-6,9H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyBAMJRCQIBAGFKU-CZUORRHYSA-N
MW362.79 g/mol
LogP2.75
Rot. Bonds3

About (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 170062429) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID170062429
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C17H16ClFN4O2/c18-11-4-2-1-3-10(11)14-7-12(19)15-8-20-17(22-23(14)15)21-13-5-6-25-9-16(13)24/h1-4,7-8,13,16,24H,5-6,9H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyBAMJRCQIBAGFKU-CZUORRHYSA-N
XLogP2.75
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 170062429) is (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is O[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccccc3Cl)n2n1.
What is the InChIKey of (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is BAMJRCQIBAGFKU-CZUORRHYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c18-11-4-2-1-3-10(11)14-7-12(19)15-8-20-17(22-23(14)15)21-13-5-6-25-9-16(13)24/h1-4,7-8,13,16,24H,5-6,9H2,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 362.79 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[7-(2-chlorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170062429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).