CID 157387428

C47H47B3ClF10N12O4 — CID 157387428

IUPAC—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1nc(Cl)ncc1F.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B][B][B]
InChIInChI=1S/C23H21F5N6O2.C14H14F3N3.C9H8ClF2N3O2.CH4.B3/c1-11(24)18-9-36-22(35)34(18)20-15(25)8-29-21(32-20)31-12(2)19-17-5-3-13-7-14(23(26,27)28)4-6-16(13)33(17)10-30-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-4(11)6-3-17-9(16)15(6)7-5(12)2-13-8(10)14-7;;1-3-2/h4,6-8,10-12,18H,3,5,9H2,1-2H3,(H,29,31,32);3,5-8H,2,4,18H2,1H3;2,4,6H,3H2,1H3;1H4;/t11-,12-,18+;8-;4-,6+;;/m000../s1
InChIKeyMQFBGFLSWUAPNZ-KPDDJKILSA-N
MW1101.84 g/mol
LogP9.23
Rot. Bonds8

About CID 157387428

CID 157387428 (PubChem CID 157387428) has the molecular formula C47H47B3ClF10N12O4 and a molecular weight of 1101.84 g/mol.

Molecular Properties

Compound NameCID 157387428
PubChem CID157387428
Molecular FormulaC47H47B3ClF10N12O4
Molecular Weight1101.84 g/mol
Exact Mass1101.37
IUPAC Name—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1nc(Cl)ncc1F.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B][B][B]
InChIInChI=1S/C23H21F5N6O2.C14H14F3N3.C9H8ClF2N3O2.CH4.B3/c1-11(24)18-9-36-22(35)34(18)20-15(25)8-29-21(32-20)31-12(2)19-17-5-3-13-7-14(23(26,27)28)4-6-16(13)33(17)10-30-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-4(11)6-3-17-9(16)15(6)7-5(12)2-13-8(10)14-7;;1-3-2/h4,6-8,10-12,18H,3,5,9H2,1-2H3,(H,29,31,32);3,5-8H,2,4,18H2,1H3;2,4,6H,3H2,1H3;1H4;/t11-,12-,18+;8-;4-,6+;;/m000../s1
InChIKeyMQFBGFLSWUAPNZ-KPDDJKILSA-N
XLogP9.23
TPSA184.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.84
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 157387428?
The IUPAC name of CID 157387428 (CID 157387428) is not available.
What is the SMILES notation for CID 157387428?
The canonical SMILES for CID 157387428 is C.C[C@H](F)[C@H]1COC(=O)N1c1nc(Cl)ncc1F.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.[B][B][B].
What is the InChIKey of CID 157387428?
The InChIKey is MQFBGFLSWUAPNZ-KPDDJKILSA-N. The full InChI is InChI=1S/C23H21F5N6O2.C14H14F3N3.C9H8ClF2N3O2.CH4.B3/c1-11(24)18-9-36-22(35)34(18)20-15(25)8-29-21(32-20)31-12(2)19-17-5-3-13-7-14(23(26,27)28)4-6-16(13)33(17)10-30-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;1-4(11)6-3-17-9(16)15(6)7-5(12)2-13-8(10)14-7;;1-3-2/h4,6-8,10-12,18H,3,5,9H2,1-2H3,(H,29,31,32);3,5-8H,2,4,18H2,1H3;2,4,6H,3H2,1H3;1H4;/t11-,12-,18+;8-;4-,6+;;/m000../s1.
What are the key properties of CID 157387428?
CID 157387428 has a molecular weight of 1101.84 g/mol, XLogP of 9.23, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157387428 is sourced from PubChem (CID 157387428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).