2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C44H41Cl2N7O5 — CID 167201269

About 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167201269) has the molecular formula C44H41Cl2N7O5 and a molecular weight of 818.76 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167201269
• Molecular Formula: C44H41Cl2N7O5
• Molecular Weight: 818.76 g/mol
• Exact Mass: 817.25
• IUPAC Name: 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CN1C(=O)CCC1CNCc1ccc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(CO)C(=O)O)cc3Cl)c2Cl)cc1
• InChI: InChI=1S/C44H41Cl2N7O5/c1-52-33(12-13-42(52)55)22-49-18-27-8-10-30(11-9-27)34-4-2-6-36(43(34)46)35-5-3-7-40-37(35)23-51-53(40)24-32-16-41(58-26-29-14-28(17-47)19-48-20-29)31(15-38(32)45)21-50-39(25-54)44(56)57/h2-11,14-16,19-20,23,33,39,49-50,54H,12-13,18,21-22,24-26H2,1H3,(H,56,57)
• InChIKey: DGLCEIBWRQMXHM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 165.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.76
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 167201269) is 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CN1C(=O)CCC1CNCc1ccc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(CO)C(=O)O)cc3Cl)c2Cl)cc1.

What is the InChIKey of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is DGLCEIBWRQMXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41Cl2N7O5/c1-52-33(12-13-42(52)55)22-49-18-27-8-10-30(11-9-27)34-4-2-6-36(43(34)46)35-5-3-7-40-37(35)23-51-53(40)24-32-16-41(58-26-29-14-28(17-47)19-48-20-29)31(15-38(32)45)21-50-39(25-54)44(56)57/h2-11,14-16,19-20,23,33,39,49-50,54H,12-13,18,21-22,24-26H2,1H3,(H,56,57).

What are the key properties of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 818.76 g/mol, XLogP of 6.82, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167201269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).