[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone

C27H35F2N9O2 — CID 177156199

About [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone

[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 177156199) has the molecular formula C27H35F2N9O2 and a molecular weight of 555.63 g/mol. Its IUPAC name is [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 177156199
• Molecular Formula: C27H35F2N9O2
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.29
• IUPAC Name: [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(=O)N5CCCC5)CC4(C)C)nc(OC)c23)cc1NCC(F)F
• InChI: InChI=1S/C27H35F2N9O2/c1-27(2)16-37(26(39)36-10-4-5-11-36)12-9-21(27)32-25-33-24(40-3)23-18(8-13-38(23)35-25)17-6-7-19(34-30)20(14-17)31-15-22(28)29/h6-8,13-14,21-22,30-31H,4-5,9-12,15-16H2,1-3H3,(H,32,35)/b34-30+/t21-/m0/s1
• InChIKey: AYZHMSPVBMMFAG-UZWTXYIASA-N
• XLogP: 5.47
• TPSA: 123.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 177156199) is [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(=O)N5CCCC5)CC4(C)C)nc(OC)c23)cc1NCC(F)F.

What is the InChIKey of [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is AYZHMSPVBMMFAG-UZWTXYIASA-N. The full InChI is InChI=1S/C27H35F2N9O2/c1-27(2)16-37(26(39)36-10-4-5-11-36)12-9-21(27)32-25-33-24(40-3)23-18(8-13-38(23)35-25)17-6-7-19(34-30)20(14-17)31-15-22(28)29/h6-8,13-14,21-22,30-31H,4-5,9-12,15-16H2,1-3H3,(H,32,35)/b34-30+/t21-/m0/s1.

What are the key properties of [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone?

[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 555.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 177156199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).