2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol

C16H20ClF2N5O2 — CID 169117548

About 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol

2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol (PubChem CID 169117548) has the molecular formula C16H20ClF2N5O2 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol.

Molecular Properties

• Compound Name: 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
• PubChem CID: 169117548
• Molecular Formula: C16H20ClF2N5O2
• Molecular Weight: 387.82 g/mol
• Exact Mass: 387.13
• IUPAC Name: 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
• SMILES: CC(c1c(C#N)c(Cl)c2cnc(N)nn12)C(C)(F)F.OC1CCCOC1
• InChI: InChI=1S/C11H10ClF2N5.C5H10O2/c1-5(11(2,13)14)9-6(3-15)8(12)7-4-17-10(16)18-19(7)9;6-5-2-1-3-7-4-5/h4-5H,1-2H3,(H2,16,18);5-6H,1-4H2
• InChIKey: LSFYISAADYQLOE-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?

The IUPAC name of 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol (CID 169117548) is 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol.

What is the SMILES notation for 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?

The canonical SMILES for 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol is CC(c1c(C#N)c(Cl)c2cnc(N)nn12)C(C)(F)F.OC1CCCOC1.

What is the InChIKey of 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?

The InChIKey is LSFYISAADYQLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N5.C5H10O2/c1-5(11(2,13)14)9-6(3-15)8(12)7-4-17-10(16)18-19(7)9;6-5-2-1-3-7-4-5/h4-5H,1-2H3,(H2,16,18);5-6H,1-4H2.

What are the key properties of 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?

2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol has a molecular weight of 387.82 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chloro-7-(3,3-difluorobutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol is sourced from PubChem (CID 169117548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).