[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate

C27H30ClN11O4 — CID 118263133

About [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate

[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 118263133) has the molecular formula C27H30ClN11O4 and a molecular weight of 608.06 g/mol. Its IUPAC name is [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 118263133
• Molecular Formula: C27H30ClN11O4
• Molecular Weight: 608.06 g/mol
• Exact Mass: 607.22
• IUPAC Name: [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)[C@@H]4CCCN4)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C27H30ClN11O4/c1-3-31-23-24-33-13-16(12-30)39(24)37-26(36-23)34-19-9-15(11-29)10-20(22(19)28)38-8-6-17(35-27(41)42-2)21(14-38)43-25(40)18-5-4-7-32-18/h9-10,13,17-18,21,32H,3-8,14H2,1-2H3,(H,35,41)(H2,31,34,36,37)/t17-,18+,21-/m1/s1
• InChIKey: IWLSXHVUEGQMMW-LVCYWYKZSA-N
• XLogP: 2.29
• TPSA: 194.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.06
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate (CID 118263133) is [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)[C@@H]4CCCN4)C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is IWLSXHVUEGQMMW-LVCYWYKZSA-N. The full InChI is InChI=1S/C27H30ClN11O4/c1-3-31-23-24-33-13-16(12-30)39(24)37-26(36-23)34-19-9-15(11-29)10-20(22(19)28)38-8-6-17(35-27(41)42-2)21(14-38)43-25(40)18-5-4-7-32-18/h9-10,13,17-18,21,32H,3-8,14H2,1-2H3,(H,35,41)(H2,31,34,36,37)/t17-,18+,21-/m1/s1.

What are the key properties of [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 608.06 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 118263133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).