CID 157256245

C53H53ClF8N16O7S3 — CID 157256245

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=C(Nc1cncc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O3.C16H14N4O3.C10H10F4N4O.CH4.ClH.S2.H2S/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-5-1-6(16-2-5)9(19)18-8-4-15-3-7(17-8)10(12,13)14;;;1-2;/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41);3-7H,8H2,1-2H3,(H,22,23);3-6,16H,1-2H2,(H,17,18,19);1H4;1H;;1H2/t17-,20+;;5-,6+;;;;/m1.1..../s1
InChIKeyBBKPZGAXMHHJJL-MSUXHSKFSA-N
MW1309.75 g/mol
LogP7.78
Rot. Bonds12

About CID 157256245

CID 157256245 (PubChem CID 157256245) has the molecular formula C53H53ClF8N16O7S3 and a molecular weight of 1309.75 g/mol.

Molecular Properties

Compound NameCID 157256245
PubChem CID157256245
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)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=C(Nc1cncc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O3.C16H14N4O3.C10H10F4N4O.CH4.ClH.S2.H2S/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-5-1-6(16-2-5)9(19)18-8-4-15-3-7(17-8)10(12,13)14;;;1-2;/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41);3-7H,8H2,1-2H3,(H,22,23);3-6,16H,1-2H2,(H,17,18,19);1H4;1H;;1H2/t17-,20+;;5-,6+;;;;/m1.1..../s1
InChIKeyBBKPZGAXMHHJJL-MSUXHSKFSA-N
XLogP7.78
TPSA300.74 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.75
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of CID 157256245?
The IUPAC name of CID 157256245 (CID 157256245) is not available.
What is the SMILES notation for CID 157256245?
The canonical SMILES for CID 157256245 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=C(Nc1cncc(C(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 157256245?
The InChIKey is BBKPZGAXMHHJJL-MSUXHSKFSA-N. The full InChI is InChI=1S/C26H22F4N8O3.C16H14N4O3.C10H10F4N4O.CH4.ClH.S2.H2S/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;11-5-1-6(16-2-5)9(19)18-8-4-15-3-7(17-8)10(12,13)14;;;1-2;/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41);3-7H,8H2,1-2H3,(H,22,23);3-6,16H,1-2H2,(H,17,18,19);1H4;1H;;1H2/t17-,20+;;5-,6+;;;;/m1.1..../s1.
What are the key properties of CID 157256245?
CID 157256245 has a molecular weight of 1309.75 g/mol, XLogP of 7.78, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157256245 is sourced from PubChem (CID 157256245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).