CID 160824995

C33H36BCl2F7N6O3U — CID 160824995

IUPAC—
SMILESCn1nc(C2CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1Cl.Cn1nc(C2CC2)cc1C(=O)O.NCc1cccc(C(F)(F)F)c1Cl.[2H]CF.[3H][B].[U]
InChIInChI=1S/C16H15ClF3N3O.C8H7ClF3N.C8H10N2O2.CH3F.BH.U/c1-23-13(7-12(22-23)9-5-6-9)15(24)21-8-10-3-2-4-11(14(10)17)16(18,19)20;9-7-5(4-13)2-1-3-6(7)8(10,11)12;1-10-7(8(11)12)4-6(9-10)5-2-3-5;1-2;;/h2-4,7,9H,5-6,8H2,1H3,(H,21,24);1-3H,4,13H2;4-5H,2-3H2,1H3,(H,11,12);1H3;1H;/i;;;1D;1T;
InChIKeyDCUNRBSFBPOBSY-OJJOAKQJSA-N
MW1020.44 g/mol
LogP7.65
Rot. Bonds7

About CID 160824995

CID 160824995 (PubChem CID 160824995) has the molecular formula C33H36BCl2F7N6O3U and a molecular weight of 1020.44 g/mol.

Molecular Properties

Compound NameCID 160824995
PubChem CID160824995
Molecular FormulaC33H36BCl2F7N6O3U
Molecular Weight1020.44 g/mol
Exact Mass1019.29
IUPAC Name—
SMILESCn1nc(C2CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1Cl.Cn1nc(C2CC2)cc1C(=O)O.NCc1cccc(C(F)(F)F)c1Cl.[2H]CF.[3H][B].[U]
InChIInChI=1S/C16H15ClF3N3O.C8H7ClF3N.C8H10N2O2.CH3F.BH.U/c1-23-13(7-12(22-23)9-5-6-9)15(24)21-8-10-3-2-4-11(14(10)17)16(18,19)20;9-7-5(4-13)2-1-3-6(7)8(10,11)12;1-10-7(8(11)12)4-6(9-10)5-2-3-5;1-2;;/h2-4,7,9H,5-6,8H2,1H3,(H,21,24);1-3H,4,13H2;4-5H,2-3H2,1H3,(H,11,12);1H3;1H;/i;;;1D;1T;
InChIKeyDCUNRBSFBPOBSY-OJJOAKQJSA-N
XLogP7.65
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.44
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160824995?
The IUPAC name of CID 160824995 (CID 160824995) is not available.
What is the SMILES notation for CID 160824995?
The canonical SMILES for CID 160824995 is Cn1nc(C2CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1Cl.Cn1nc(C2CC2)cc1C(=O)O.NCc1cccc(C(F)(F)F)c1Cl.[2H]CF.[3H][B].[U].
What is the InChIKey of CID 160824995?
The InChIKey is DCUNRBSFBPOBSY-OJJOAKQJSA-N. The full InChI is InChI=1S/C16H15ClF3N3O.C8H7ClF3N.C8H10N2O2.CH3F.BH.U/c1-23-13(7-12(22-23)9-5-6-9)15(24)21-8-10-3-2-4-11(14(10)17)16(18,19)20;9-7-5(4-13)2-1-3-6(7)8(10,11)12;1-10-7(8(11)12)4-6(9-10)5-2-3-5;1-2;;/h2-4,7,9H,5-6,8H2,1H3,(H,21,24);1-3H,4,13H2;4-5H,2-3H2,1H3,(H,11,12);1H3;1H;/i;;;1D;1T;.
What are the key properties of CID 160824995?
CID 160824995 has a molecular weight of 1020.44 g/mol, XLogP of 7.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160824995 is sourced from PubChem (CID 160824995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).