2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid

C51H46F2N6O6 — CID 139576305

IUPAC2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1cc2c(-c3cccc(C(N)C4CC4Cn4ncc5c(-c6cccc(CN)c6F)cc(COc6ccccc6CC(=O)O)cc54)c3F)cc(COc3ccccc3CC(=O)O)cc2n1
InChIInChI=1S/C51H46F2N6O6/c1-58-26-42-40(16-29(18-43(42)57-58)27-64-45-14-4-2-8-31(45)21-47(60)61)36-12-7-13-37(50(36)53)51(55)38-20-34(38)25-59-44-19-30(28-65-46-15-5-3-9-32(46)22-48(62)63)17-39(41(44)24-56-59)35-11-6-10-33(23-54)49(35)52/h2-19,24,26,34,38,51H,20-23,25,27-28,54-55H2,1H3,(H,60,61)(H,62,63)
InChIKeyUEZDGNLWXXENJP-UHFFFAOYSA-N
MW876.96 g/mol
LogP8.74
Rot. Bonds17

About 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139576305) has the molecular formula C51H46F2N6O6 and a molecular weight of 876.96 g/mol. Its IUPAC name is 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139576305
Molecular FormulaC51H46F2N6O6
Molecular Weight876.96 g/mol
Exact Mass876.34
IUPAC Name2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1cc2c(-c3cccc(C(N)C4CC4Cn4ncc5c(-c6cccc(CN)c6F)cc(COc6ccccc6CC(=O)O)cc54)c3F)cc(COc3ccccc3CC(=O)O)cc2n1
InChIInChI=1S/C51H46F2N6O6/c1-58-26-42-40(16-29(18-43(42)57-58)27-64-45-14-4-2-8-31(45)21-47(60)61)36-12-7-13-37(50(36)53)51(55)38-20-34(38)25-59-44-19-30(28-65-46-15-5-3-9-32(46)22-48(62)63)17-39(41(44)24-56-59)35-11-6-10-33(23-54)49(35)52/h2-19,24,26,34,38,51H,20-23,25,27-28,54-55H2,1H3,(H,60,61)(H,62,63)
InChIKeyUEZDGNLWXXENJP-UHFFFAOYSA-N
XLogP8.74
TPSA180.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.96
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

CID 139560830
CID 139560830
CID 139561108
CID 139561108
CID 139561168
CID 139561168
CID 139561174
CID 139561174
CID 139561196
CID 139561196
CID 139561292
CID 139561292
CID 139561363
CID 139561363
CID 139560947
CID 139560947
CID 139561090
CID 139561090
CID 139561468
CID 139561468
CID 139561586
CID 139561586
CID 90142870
CID 90142870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid (CID 139576305) is 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid is Cn1cc2c(-c3cccc(C(N)C4CC4Cn4ncc5c(-c6cccc(CN)c6F)cc(COc6ccccc6CC(=O)O)cc54)c3F)cc(COc3ccccc3CC(=O)O)cc2n1.
What is the InChIKey of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is UEZDGNLWXXENJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F2N6O6/c1-58-26-42-40(16-29(18-43(42)57-58)27-64-45-14-4-2-8-31(45)21-47(60)61)36-12-7-13-37(50(36)53)51(55)38-20-34(38)25-59-44-19-30(28-65-46-15-5-3-9-32(46)22-48(62)63)17-39(41(44)24-56-59)35-11-6-10-33(23-54)49(35)52/h2-19,24,26,34,38,51H,20-23,25,27-28,54-55H2,1H3,(H,60,61)(H,62,63).
What are the key properties of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 876.96 g/mol, XLogP of 8.74, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139576305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).