5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid

C26H26BrN5O4 — CID 129071929

IUPAC5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2nc3c(n2C(=O)O)CCN(Cc2ccccc2)C3)c2ccc(Br)cc21
InChIInChI=1S/C26H26BrN5O4/c1-26(2,3)36-25(35)32-21-13-17(27)9-10-18(21)22(29-32)23-28-19-15-30(14-16-7-5-4-6-8-16)12-11-20(19)31(23)24(33)34/h4-10,13H,11-12,14-15H2,1-3H3,(H,33,34)
InChIKeyFNMBLXNPJALFNU-UHFFFAOYSA-N
MW552.43 g/mol
LogP5.53
Rot. Bonds3

About 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid

5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid (PubChem CID 129071929) has the molecular formula C26H26BrN5O4 and a molecular weight of 552.43 g/mol. Its IUPAC name is 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid
PubChem CID129071929
Molecular FormulaC26H26BrN5O4
Molecular Weight552.43 g/mol
Exact Mass551.12
IUPAC Name5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2nc3c(n2C(=O)O)CCN(Cc2ccccc2)C3)c2ccc(Br)cc21
InChIInChI=1S/C26H26BrN5O4/c1-26(2,3)36-25(35)32-21-13-17(27)9-10-18(21)22(29-32)23-28-19-15-30(14-16-7-5-4-6-8-16)12-11-20(19)31(23)24(33)34/h4-10,13H,11-12,14-15H2,1-3H3,(H,33,34)
InChIKeyFNMBLXNPJALFNU-UHFFFAOYSA-N
XLogP5.53
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid (CID 129071929) is 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid is CC(C)(C)OC(=O)n1nc(-c2nc3c(n2C(=O)O)CCN(Cc2ccccc2)C3)c2ccc(Br)cc21.
What is the InChIKey of 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid?
The InChIKey is FNMBLXNPJALFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O4/c1-26(2,3)36-25(35)32-21-13-17(27)9-10-18(21)22(29-32)23-28-19-15-30(14-16-7-5-4-6-8-16)12-11-20(19)31(23)24(33)34/h4-10,13H,11-12,14-15H2,1-3H3,(H,33,34).
What are the key properties of 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid?
5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid has a molecular weight of 552.43 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 129071929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).