CID 160689917

C53H53ClF8N16O7S3 — CID 160689917

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O3.C15H13N5O3.C11H11F4N3O.CH4.ClH.S2.H2S/c1-13(39)23-17-7-14(15-9-32-25(31)33-10-15)5-6-18(17)38(36-23)12-22(40)37-11-16(27)8-19(37)24(41)35-21-4-2-3-20(34-21)26(28,29)30;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;12-6-4-7(16-5-6)10(19)18-9-3-1-2-8(17-9)11(13,14)15;;;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,31,32,33)(H,34,35,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-3,6-7,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1
InChIKeyVHTHODQZPZMIQF-NBOJHMBCSA-N
MW1309.75 g/mol
LogP7.54
Rot. Bonds12

About CID 160689917

CID 160689917 (PubChem CID 160689917) has the molecular formula C53H53ClF8N16O7S3 and a molecular weight of 1309.75 g/mol.

Molecular Properties

Compound NameCID 160689917
PubChem CID160689917
Molecular FormulaC53H53ClF8N16O7S3
Molecular Weight1309.75 g/mol
Exact Mass1308.30
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O3.C15H13N5O3.C11H11F4N3O.CH4.ClH.S2.H2S/c1-13(39)23-17-7-14(15-9-32-25(31)33-10-15)5-6-18(17)38(36-23)12-22(40)37-11-16(27)8-19(37)24(41)35-21-4-2-3-20(34-21)26(28,29)30;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;12-6-4-7(16-5-6)10(19)18-9-3-1-2-8(17-9)11(13,14)15;;;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,31,32,33)(H,34,35,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-3,6-7,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1
InChIKeyVHTHODQZPZMIQF-NBOJHMBCSA-N
XLogP7.54
TPSA327.00 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.75
LogP ≤ 57.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of CID 160689917?
The IUPAC name of CID 160689917 (CID 160689917) is not available.
What is the SMILES notation for CID 160689917?
The canonical SMILES for CID 160689917 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 160689917?
The InChIKey is VHTHODQZPZMIQF-NBOJHMBCSA-N. The full InChI is InChI=1S/C26H22F4N8O3.C15H13N5O3.C11H11F4N3O.CH4.ClH.S2.H2S/c1-13(39)23-17-7-14(15-9-32-25(31)33-10-15)5-6-18(17)38(36-23)12-22(40)37-11-16(27)8-19(37)24(41)35-21-4-2-3-20(34-21)26(28,29)30;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;12-6-4-7(16-5-6)10(19)18-9-3-1-2-8(17-9)11(13,14)15;;;1-2;/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,31,32,33)(H,34,35,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-3,6-7,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1.
What are the key properties of CID 160689917?
CID 160689917 has a molecular weight of 1309.75 g/mol, XLogP of 7.54, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160689917 is sourced from PubChem (CID 160689917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).