methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

C31H31ClN10O4 — CID 131732389

About methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 131732389) has the molecular formula C31H31ClN10O4 and a molecular weight of 643.11 g/mol. Its IUPAC name is methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• PubChem CID: 131732389
• Molecular Formula: C31H31ClN10O4
• Molecular Weight: 643.11 g/mol
• Exact Mass: 642.22
• IUPAC Name: methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• SMILES: COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(N(Cc4ccc(OC)cc4)C4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O
• InChI: InChI=1S/C31H31ClN10O4/c1-45-22-7-3-18(4-8-22)16-41(20-5-6-20)29-28-35-15-21(14-34)42(28)39-30(38-29)36-24-11-19(13-33)12-25(27(24)32)40-10-9-23(26(43)17-40)37-31(44)46-2/h3-4,7-8,11-12,15,20,23,26,43H,5-6,9-10,16-17H2,1-2H3,(H,36,39)(H,37,44)/t23-,26-/m1/s1
• InChIKey: KONSMHYFRZBYMY-ZEQKJWHPSA-N
• XLogP: 3.74
• TPSA: 176.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.11
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (CID 131732389) is methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The canonical SMILES for methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(N(Cc4ccc(OC)cc4)C4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O.

What is the InChIKey of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The InChIKey is KONSMHYFRZBYMY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H31ClN10O4/c1-45-22-7-3-18(4-8-22)16-41(20-5-6-20)29-28-35-15-21(14-34)42(28)39-30(38-29)36-24-11-19(13-33)12-25(27(24)32)40-10-9-23(26(43)17-40)37-31(44)46-2/h3-4,7-8,11-12,15,20,23,26,43H,5-6,9-10,16-17H2,1-2H3,(H,36,39)(H,37,44)/t23-,26-/m1/s1.

What are the key properties of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 643.11 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 131732389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).