2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate

C47H47ClN10O9P- — CID 131732397

About 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate

2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate (PubChem CID 131732397) has the molecular formula C47H47ClN10O9P- and a molecular weight of 962.38 g/mol. Its IUPAC name is 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate
• PubChem CID: 131732397
• Molecular Formula: C47H47ClN10O9P-
• Molecular Weight: 962.38 g/mol
• Exact Mass: 961.30
• IUPAC Name: 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate
• SMILES: CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](C(C)(OP(=O)(OCc4ccccc4)OCc4ccccc4)C(=O)[O-])C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C47H48ClN10O9P/c1-5-56(27-31-16-18-36(63-3)19-17-31)43-42-51-26-35(25-50)58(42)55-45(54-43)52-39-22-34(24-49)23-40(41(39)48)57-21-20-38(53-46(61)64-4)37(28-57)47(2,44(59)60)67-68(62,65-29-32-12-8-6-9-13-32)66-30-33-14-10-7-11-15-33/h6-19,22-23,26,37-38H,5,20-21,27-30H2,1-4H3,(H,52,55)(H,53,61)(H,59,60)/p-1/t37-,38-,47?/m1/s1
• InChIKey: CQTYNKZSQVRRKS-XGGOOFKZSA-M
• XLogP: 6.92
• TPSA: 241.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.38
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate?

The IUPAC name of 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate (CID 131732397) is 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate.

What is the SMILES notation for 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate?

The canonical SMILES for 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate is CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](C(C)(OP(=O)(OCc4ccccc4)OCc4ccccc4)C(=O)[O-])C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate?

The InChIKey is CQTYNKZSQVRRKS-XGGOOFKZSA-M. The full InChI is InChI=1S/C47H48ClN10O9P/c1-5-56(27-31-16-18-36(63-3)19-17-31)43-42-51-26-35(25-50)58(42)55-45(54-43)52-39-22-34(24-49)23-40(41(39)48)57-21-20-38(53-46(61)64-4)37(28-57)47(2,44(59)60)67-68(62,65-29-32-12-8-6-9-13-32)66-30-33-14-10-7-11-15-33/h6-19,22-23,26,37-38H,5,20-21,27-30H2,1-4H3,(H,52,55)(H,53,61)(H,59,60)/p-1/t37-,38-,47?/m1/s1.

What are the key properties of 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate?

2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate has a molecular weight of 962.38 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate is sourced from PubChem (CID 131732397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).