5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C17H15FN6O2 — CID 169116932

IUPAC5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1-c1ccccn1
InChIInChI=1S/C17H15FN6O2/c18-15-10(7-19)16(12-3-1-2-5-20-12)24-13(15)8-21-17(23-24)22-11-4-6-26-9-14(11)25/h1-3,5,8,11,14,25H,4,6,9H2,(H,22,23)/t11-,14-/m1/s1
InChIKeyMWNDQCUSXKMALB-BXUZGUMPSA-N
MW354.35 g/mol
LogP1.36
Rot. Bonds3

About 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 169116932) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID169116932
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1-c1ccccn1
InChIInChI=1S/C17H15FN6O2/c18-15-10(7-19)16(12-3-1-2-5-20-12)24-13(15)8-21-17(23-24)22-11-4-6-26-9-14(11)25/h1-3,5,8,11,14,25H,4,6,9H2,(H,22,23)/t11-,14-/m1/s1
InChIKeyMWNDQCUSXKMALB-BXUZGUMPSA-N
XLogP1.36
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 169116932) is 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1-c1ccccn1.
What is the InChIKey of 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is MWNDQCUSXKMALB-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-15-10(7-19)16(12-3-1-2-5-20-12)24-13(15)8-21-17(23-24)22-11-4-6-26-9-14(11)25/h1-3,5,8,11,14,25H,4,6,9H2,(H,22,23)/t11-,14-/m1/s1.
What are the key properties of 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 354.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 169116932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).