2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid

C30H29BrN8O5 — CID 161108211

IUPAC2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(C(=O)O)cc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(CN)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H29BrN8O5/c1-14(40)26-20-5-16(19-11-33-15(2)34-12-19)4-18(10-32)27(20)38(37-26)13-25(41)39-21(8-30(3)9-22(30)39)28(42)36-24-7-17(29(43)44)6-23(31)35-24/h4-7,11-12,21-22H,8-10,13,32H2,1-3H3,(H,43,44)(H,35,36,42)/t21-,22+,30-/m0/s1
InChIKeyUJIOEHKNGYGVNB-ZQLNOWDWSA-N
MW661.52 g/mol
LogP3.34
Rot. Bonds8

About 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid

2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid (PubChem CID 161108211) has the molecular formula C30H29BrN8O5 and a molecular weight of 661.52 g/mol. Its IUPAC name is 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid
PubChem CID161108211
Molecular FormulaC30H29BrN8O5
Molecular Weight661.52 g/mol
Exact Mass660.14
IUPAC Name2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(C(=O)O)cc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(CN)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H29BrN8O5/c1-14(40)26-20-5-16(19-11-33-15(2)34-12-19)4-18(10-32)27(20)38(37-26)13-25(41)39-21(8-30(3)9-22(30)39)28(42)36-24-7-17(29(43)44)6-23(31)35-24/h4-7,11-12,21-22H,8-10,13,32H2,1-3H3,(H,43,44)(H,35,36,42)/t21-,22+,30-/m0/s1
InChIKeyUJIOEHKNGYGVNB-ZQLNOWDWSA-N
XLogP3.34
TPSA186.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid?
The IUPAC name of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid (CID 161108211) is 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(C(=O)O)cc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(CN)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid?
The InChIKey is UJIOEHKNGYGVNB-ZQLNOWDWSA-N. The full InChI is InChI=1S/C30H29BrN8O5/c1-14(40)26-20-5-16(19-11-33-15(2)34-12-19)4-18(10-32)27(20)38(37-26)13-25(41)39-21(8-30(3)9-22(30)39)28(42)36-24-7-17(29(43)44)6-23(31)35-24/h4-7,11-12,21-22H,8-10,13,32H2,1-3H3,(H,43,44)(H,35,36,42)/t21-,22+,30-/m0/s1.
What are the key properties of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid?
2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid has a molecular weight of 661.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-(aminomethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-6-bromopyridine-4-carboxylic acid is sourced from PubChem (CID 161108211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).