2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C22H23F5N6O3 — CID 134263755

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263755) has the molecular formula C22H23F5N6O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134263755
• Molecular Formula: C22H23F5N6O3
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CCCC[C@H]1Nc1ncc2ccc(C(=O)Nc3ccccc3C(F)F)n2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22F2N6O.C2HF3O2/c21-18(22)13-5-1-3-7-15(13)25-19(29)17-10-9-12-11-24-20(27-28(12)17)26-16-8-4-2-6-14(16)23;3-2(4,5)1(6)7/h1,3,5,7,9-11,14,16,18H,2,4,6,8,23H2,(H,25,29)(H,26,27);(H,6,7)/t14-,16+;/m0./s1
• InChIKey: WZGOONSIEVFJAO-KUARMEPBSA-N
• XLogP: 4.23
• TPSA: 134.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263755) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is N[C@H]1CCCC[C@H]1Nc1ncc2ccc(C(=O)Nc3ccccc3C(F)F)n2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WZGOONSIEVFJAO-KUARMEPBSA-N. The full InChI is InChI=1S/C20H22F2N6O.C2HF3O2/c21-18(22)13-5-1-3-7-15(13)25-19(29)17-10-9-12-11-24-20(27-28(12)17)26-16-8-4-2-6-14(16)23;3-2(4,5)1(6)7/h1,3,5,7,9-11,14,16,18H,2,4,6,8,23H2,(H,25,29)(H,26,27);(H,6,7)/t14-,16+;/m0./s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).