4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C23H14F5N9 — CID 134608141

About 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608141) has the molecular formula C23H14F5N9 and a molecular weight of 511.42 g/mol. Its IUPAC name is 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608141
• Molecular Formula: C23H14F5N9
• Molecular Weight: 511.42 g/mol
• Exact Mass: 511.13
• IUPAC Name: 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: C[C@@H](c1cnn(-c2ccc(F)cc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C23H14F5N9/c1-11(13-8-34-36(9-13)17-3-2-14(24)4-16(17)25)19-15(5-29)18(20-21(30)33-10-35-37(19)20)12-6-31-22(32-7-12)23(26,27)28/h2-4,6-11H,1H3,(H2,30,33,35)/t11-/m0/s1
• InChIKey: BESHAJPXZVWWPM-NSHDSACASA-N
• XLogP: 4.27
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The IUPAC name of 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608141) is 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

What is the SMILES notation for 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is C[C@@H](c1cnn(-c2ccc(F)cc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

What is the InChIKey of 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The InChIKey is BESHAJPXZVWWPM-NSHDSACASA-N. The full InChI is InChI=1S/C23H14F5N9/c1-11(13-8-34-36(9-13)17-3-2-14(24)4-16(17)25)19-15(5-29)18(20-21(30)33-10-35-37(19)20)12-6-31-22(32-7-12)23(26,27)28/h2-4,6-11H,1H3,(H2,30,33,35)/t11-/m0/s1.

What are the key properties of 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 511.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(1S)-1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).