CID 159537173

C52H49ClF8N16O9S3 — CID 159537173

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O4.C15H13N5O3.C11H11F4N3O2.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)35-20-3-2-4-21(34-20)42-26(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)18-8-2-1-3-9(17-8)20-11(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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1
InChIKeyHWBBQDYYVNDWQN-ZMQRMEEMSA-N
MW1325.70 g/mol
LogP6.66
Rot. Bonds14

About CID 159537173

CID 159537173 (PubChem CID 159537173) has the molecular formula C52H49ClF8N16O9S3 and a molecular weight of 1325.70 g/mol.

Molecular Properties

Compound NameCID 159537173
PubChem CID159537173
Molecular FormulaC52H49ClF8N16O9S3
Molecular Weight1325.70 g/mol
Exact Mass1324.26
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C26H22F4N8O4.C15H13N5O3.C11H11F4N3O2.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)35-20-3-2-4-21(34-20)42-26(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)18-8-2-1-3-9(17-8)20-11(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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1
InChIKeyHWBBQDYYVNDWQN-ZMQRMEEMSA-N
XLogP6.66
TPSA345.46 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.70
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 159537173?
The IUPAC name of CID 159537173 (CID 159537173) is not available.
What is the SMILES notation for CID 159537173?
The canonical SMILES for CID 159537173 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 159537173?
The InChIKey is HWBBQDYYVNDWQN-ZMQRMEEMSA-N. The full InChI is InChI=1S/C26H22F4N8O4.C15H13N5O3.C11H11F4N3O2.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)35-20-3-2-4-21(34-20)42-26(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)18-8-2-1-3-9(17-8)20-11(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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1.
What are the key properties of CID 159537173?
CID 159537173 has a molecular weight of 1325.70 g/mol, XLogP of 6.66, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159537173 is sourced from PubChem (CID 159537173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).