[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid

C25H26ClF2N11O2 — CID 130364261

About [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid

[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid (PubChem CID 130364261) has the molecular formula C25H26ClF2N11O2 and a molecular weight of 586.01 g/mol. Its IUPAC name is [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid
• PubChem CID: 130364261
• Molecular Formula: C25H26ClF2N11O2
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.19
• IUPAC Name: [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1NCC(F)F
• InChI: InChI=1S/C25H26ClF2N11O2/c1-37(25(40)41)18-4-5-38(12-17(18)31-11-20(27)28)19-7-13(8-29)6-16(21(19)26)34-24-35-22(33-14-2-3-14)23-32-10-15(9-30)39(23)36-24/h6-7,10,14,17-18,20,31H,2-5,11-12H2,1H3,(H,40,41)(H2,33,34,35,36)/t17-,18+/m1/s1
• InChIKey: BIGDYVSYBIRLSX-MSOLQXFVSA-N
• XLogP: 3.25
• TPSA: 170.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid?

The IUPAC name of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid (CID 130364261) is [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid.

What is the SMILES notation for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid?

The canonical SMILES for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1NCC(F)F.

What is the InChIKey of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid?

The InChIKey is BIGDYVSYBIRLSX-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H26ClF2N11O2/c1-37(25(40)41)18-4-5-38(12-17(18)31-11-20(27)28)19-7-13(8-29)6-16(21(19)26)34-24-35-22(33-14-2-3-14)23-32-10-15(9-30)39(23)36-24/h6-7,10,14,17-18,20,31H,2-5,11-12H2,1H3,(H,40,41)(H2,33,34,35,36)/t17-,18+/m1/s1.

What are the key properties of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid?

[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid has a molecular weight of 586.01 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 130364261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).