CID 171793503

C28H32BCl3N5O2 — CID 171793503

IUPAC—
SMILESC=C(NCCc1cc(Nc2cnc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C.C[B]C
InChIInChI=1S/C26H26Cl3N5O2.C2H6B/c1-14(32-25(35)36-26(2,3)4)30-8-7-15-9-17(33-18-12-21(28)24(29)31-13-18)11-20-19-10-16(27)5-6-22(19)34-23(15)20;1-3-2/h5-6,9-13,30,33-34H,1,7-8H2,2-4H3,(H,32,35);1-2H3
InChIKeyNKEAILDYHRNZTD-UHFFFAOYSA-N
MW587.77 g/mol
LogP8.33
Rot. Bonds7

About CID 171793503

CID 171793503 (PubChem CID 171793503) has the molecular formula C28H32BCl3N5O2 and a molecular weight of 587.77 g/mol.

Molecular Properties

Compound NameCID 171793503
PubChem CID171793503
Molecular FormulaC28H32BCl3N5O2
Molecular Weight587.77 g/mol
Exact Mass586.17
IUPAC Name—
SMILESC=C(NCCc1cc(Nc2cnc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C.C[B]C
InChIInChI=1S/C26H26Cl3N5O2.C2H6B/c1-14(32-25(35)36-26(2,3)4)30-8-7-15-9-17(33-18-12-21(28)24(29)31-13-18)11-20-19-10-16(27)5-6-22(19)34-23(15)20;1-3-2/h5-6,9-13,30,33-34H,1,7-8H2,2-4H3,(H,32,35);1-2H3
InChIKeyNKEAILDYHRNZTD-UHFFFAOYSA-N
XLogP8.33
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 58.33
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 171793503?
The IUPAC name of CID 171793503 (CID 171793503) is not available.
What is the SMILES notation for CID 171793503?
The canonical SMILES for CID 171793503 is C=C(NCCc1cc(Nc2cnc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C.C[B]C.
What is the InChIKey of CID 171793503?
The InChIKey is NKEAILDYHRNZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N5O2.C2H6B/c1-14(32-25(35)36-26(2,3)4)30-8-7-15-9-17(33-18-12-21(28)24(29)31-13-18)11-20-19-10-16(27)5-6-22(19)34-23(15)20;1-3-2/h5-6,9-13,30,33-34H,1,7-8H2,2-4H3,(H,32,35);1-2H3.
What are the key properties of CID 171793503?
CID 171793503 has a molecular weight of 587.77 g/mol, XLogP of 8.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171793503 is sourced from PubChem (CID 171793503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).