2-[[(1R,3S,5R)-2-[2-[3-acetyl-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

C29H26BrN7O5 — CID 135317568

IUPAC2-[[(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrN7O5/c1-14(38)26-19-6-16(18-11-31-15(2)32-12-18)4-5-20(19)36(35-26)13-25(39)37-21(9-29(3)10-22(29)37)27(40)34-24-8-17(28(41)42)7-23(30)33-24/h4-8,11-12,21-22H,9-10,13H2,1-3H3,(H,41,42)(H,33,34,40)/t21-,22+,29-/m0/s1
InChIKeyJIYDXXHSEYYUDI-KERYWQKISA-N
MW632.48 g/mol
LogP3.88
Rot. Bonds7

About 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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-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 135317568) has the molecular formula C29H26BrN7O5 and a molecular weight of 632.48 g/mol. Its IUPAC name is 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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-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 CID135317568
Molecular FormulaC29H26BrN7O5
Molecular Weight632.48 g/mol
Exact Mass631.12
IUPAC Name2-[[(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrN7O5/c1-14(38)26-19-6-16(18-11-31-15(2)32-12-18)4-5-20(19)36(35-26)13-25(39)37-21(9-29(3)10-22(29)37)27(40)34-24-8-17(28(41)42)7-23(30)33-24/h4-8,11-12,21-22H,9-10,13H2,1-3H3,(H,41,42)(H,33,34,40)/t21-,22+,29-/m0/s1
InChIKeyJIYDXXHSEYYUDI-KERYWQKISA-N
XLogP3.88
TPSA160.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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-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 135317568) is 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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-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-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)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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 JIYDXXHSEYYUDI-KERYWQKISA-N. The full InChI is InChI=1S/C29H26BrN7O5/c1-14(38)26-19-6-16(18-11-31-15(2)32-12-18)4-5-20(19)36(35-26)13-25(39)37-21(9-29(3)10-22(29)37)27(40)34-24-8-17(28(41)42)7-23(30)33-24/h4-8,11-12,21-22H,9-10,13H2,1-3H3,(H,41,42)(H,33,34,40)/t21-,22+,29-/m0/s1.
What are the key properties of 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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-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 632.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,5R)-2-[2-[3-acetyl-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 135317568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).