5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide

C24H24ClF2N7O2 — CID 130363728

About 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide

5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide (PubChem CID 130363728) has the molecular formula C24H24ClF2N7O2 and a molecular weight of 515.95 g/mol. Its IUPAC name is 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide
• PubChem CID: 130363728
• Molecular Formula: C24H24ClF2N7O2
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide
• SMILES: CN(CC(F)F)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1Cl
• InChI: InChI=1S/C24H24ClF2N7O2/c1-32(12-21(26)27)24(35)16-10-14(2-3-18(16)25)20-11-17(22-23(28)29-13-31-34(20)22)19-4-7-30-33(19)15-5-8-36-9-6-15/h2-4,7,10-11,13,15,21H,5-6,8-9,12H2,1H3,(H2,28,29,31)
• InChIKey: UDKHDCUTNQXMHW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide?

The IUPAC name of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide (CID 130363728) is 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide.

What is the SMILES notation for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide?

The canonical SMILES for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide is CN(CC(F)F)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1Cl.

What is the InChIKey of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide?

The InChIKey is UDKHDCUTNQXMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7O2/c1-32(12-21(26)27)24(35)16-10-14(2-3-18(16)25)20-11-17(22-23(28)29-13-31-34(20)22)19-4-7-30-33(19)15-5-8-36-9-6-15/h2-4,7,10-11,13,15,21H,5-6,8-9,12H2,1H3,(H2,28,29,31).

What are the key properties of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide?

5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide has a molecular weight of 515.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzamide is sourced from PubChem (CID 130363728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).