1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol

C27H30FN5O4 — CID 87394487

About 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol

1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol (PubChem CID 87394487) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
• PubChem CID: 87394487
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
• SMILES: COc1cc(C2(O)CCN(CCF)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
• InChI: InChI=1S/C27H30FN5O4/c1-36-23-6-4-3-5-20(23)22-10-8-19-16-29-26(31-33(19)22)30-21-9-7-18(15-24(21)37-2)27(35)11-13-32(14-12-28)17-25(27)34/h3-10,15-16,25,34-35H,11-14,17H2,1-2H3,(H,30,31)
• InChIKey: FNNIZSLDLRNWGI-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol?

The IUPAC name of 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol (CID 87394487) is 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol.

What is the SMILES notation for 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol?

The canonical SMILES for 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol is COc1cc(C2(O)CCN(CCF)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.

What is the InChIKey of 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol?

The InChIKey is FNNIZSLDLRNWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-36-23-6-4-3-5-20(23)22-10-8-19-16-29-26(31-33(19)22)30-21-9-7-18(15-24(21)37-2)27(35)11-13-32(14-12-28)17-25(27)34/h3-10,15-16,25,34-35H,11-14,17H2,1-2H3,(H,30,31).

What are the key properties of 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol?

1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol has a molecular weight of 507.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol is sourced from PubChem (CID 87394487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).