CID 169205966

C21H22BBrClN5O2 — CID 169205966

IUPAC—
SMILES[B]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1
InChIInChI=1S/C21H22BBrClN5O2/c1-11-4-13(8-27-19(11)23)17(10-30)28-20(31)16-5-12(7-25-16)14-6-18(26-9-15(14)24)29-21(2,3)22/h4-9,17,25,30H,10H2,1-3H3,(H,26,29)(H,28,31)/t17-/m1/s1
InChIKeyGWIANZNXBTXBNO-QGZVFWFLSA-N
MW502.61 g/mol
LogP3.98
Rot. Bonds7

About CID 169205966

CID 169205966 (PubChem CID 169205966) has the molecular formula C21H22BBrClN5O2 and a molecular weight of 502.61 g/mol.

Molecular Properties

Compound NameCID 169205966
PubChem CID169205966
Molecular FormulaC21H22BBrClN5O2
Molecular Weight502.61 g/mol
Exact Mass501.07
IUPAC Name—
SMILES[B]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1
InChIInChI=1S/C21H22BBrClN5O2/c1-11-4-13(8-27-19(11)23)17(10-30)28-20(31)16-5-12(7-25-16)14-6-18(26-9-15(14)24)29-21(2,3)22/h4-9,17,25,30H,10H2,1-3H3,(H,26,29)(H,28,31)/t17-/m1/s1
InChIKeyGWIANZNXBTXBNO-QGZVFWFLSA-N
XLogP3.98
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169205966?
The IUPAC name of CID 169205966 (CID 169205966) is not available.
What is the SMILES notation for CID 169205966?
The canonical SMILES for CID 169205966 is [B]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cnc(Br)c(C)c3)c2)c(Cl)cn1.
What is the InChIKey of CID 169205966?
The InChIKey is GWIANZNXBTXBNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22BBrClN5O2/c1-11-4-13(8-27-19(11)23)17(10-30)28-20(31)16-5-12(7-25-16)14-6-18(26-9-15(14)24)29-21(2,3)22/h4-9,17,25,30H,10H2,1-3H3,(H,26,29)(H,28,31)/t17-/m1/s1.
What are the key properties of CID 169205966?
CID 169205966 has a molecular weight of 502.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205966 is sourced from PubChem (CID 169205966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).