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

C43H38Cl3N7O5 — CID 156559983

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 156559983) has the molecular formula C43H38Cl3N7O5 and a molecular weight of 839.18 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 156559983
• Molecular Formula: C43H38Cl3N7O5
• Molecular Weight: 839.18 g/mol
• Exact Mass: 837.20
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(Cn3ncc4c(-c5ccc(Cl)c(-c6ccc(CNCC7CCC(=O)N7)cc6)c5Cl)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1
• InChI: InChI=1S/C43H38Cl3N7O5/c44-35-10-9-33(42(46)41(35)28-6-4-25(5-7-28)16-49-20-31-8-11-40(55)52-31)32-2-1-3-38-34(32)21-51-53(38)22-30-14-39(58-24-27-12-26(15-47)17-48-18-27)29(13-36(30)45)19-50-37(23-54)43(56)57/h1-7,9-10,12-14,17-18,21,31,37,49-50,54H,8,11,16,19-20,22-24H2,(H,52,55)(H,56,57)
• InChIKey: DCPVCPGKMDKPLJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 174.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.18
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 156559983) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(Cn3ncc4c(-c5ccc(Cl)c(-c6ccc(CNCC7CCC(=O)N7)cc6)c5Cl)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1.

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

The InChIKey is DCPVCPGKMDKPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38Cl3N7O5/c44-35-10-9-33(42(46)41(35)28-6-4-25(5-7-28)16-49-20-31-8-11-40(55)52-31)32-2-1-3-38-34(32)21-51-53(38)22-30-14-39(58-24-27-12-26(15-47)17-48-18-27)29(13-36(30)45)19-50-37(23-54)43(56)57/h1-7,9-10,12-14,17-18,21,31,37,49-50,54H,8,11,16,19-20,22-24H2,(H,52,55)(H,56,57).

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 839.18 g/mol, XLogP of 7.13, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 156559983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).