2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

C26H25FN4O3 — CID 170559153

IUPAC2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1F
InChIInChI=1S/C26H25FN4O3/c1-15(2)31-22-11-10-16(18-7-5-8-19(25(18)27)26(28)29)12-20(22)21(30-31)14-34-23-9-4-3-6-17(23)13-24(32)33/h3-12,15H,13-14H2,1-2H3,(H3,28,29)(H,32,33)
InChIKeyMHJQUGRINALXEZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.91
Rot. Bonds8

About 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559153) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170559153
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1F
InChIInChI=1S/C26H25FN4O3/c1-15(2)31-22-11-10-16(18-7-5-8-19(25(18)27)26(28)29)12-20(22)21(30-31)14-34-23-9-4-3-6-17(23)13-24(32)33/h3-12,15H,13-14H2,1-2H3,(H3,28,29)(H,32,33)
InChIKeyMHJQUGRINALXEZ-UHFFFAOYSA-N
XLogP4.91
TPSA114.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
CID 156725320
2-[2-[[5-(3-carbamimidoyl-4-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559850
ethyl 2-[2-[[5-(3-carbamimidoyl-2-ethoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559546
ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170558943
2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559454
ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559414
ethyl 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170558793
2-[2-[[5-(3-amino-1,2-benzoxazol-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
CID 170559723
ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559519
ethyl 2-[2-[[5-(3-amino-1-methylindazol-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 170559369
methyl 2-[2-[[5-(3-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 166514399
methyl 2-[2-[[5-(4-aminophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
CID 166514397

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170559153) is 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1F.
What is the InChIKey of 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is MHJQUGRINALXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-15(2)31-22-11-10-16(18-7-5-8-19(25(18)27)26(28)29)12-20(22)21(30-31)14-34-23-9-4-3-6-17(23)13-24(32)33/h3-12,15H,13-14H2,1-2H3,(H3,28,29)(H,32,33).
What are the key properties of 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 460.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3-carbamimidoyl-2-fluorophenyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).