CID 158024176

C65H72Cl5F2N9O9 — CID 158024176

IUPAC—

SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3ncon3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2ncon2)OC1

InChIInChI=1S/C33H35Cl2FN4O4.C25H25Cl2FN2O3.C7H11N3O2.ClH/c1-31(2)8-10-32(11-9-31)15-21(24(41)13-18-3-6-25(43-16-18)29-38-17-44-40-29)26(20-7-12-37-28(35)27(20)36)33(32)22-5-4-19(34)14-23(22)39-30(33)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;8-5-1-2-6(11-3-5)7-9-4-12-10-7;/h4-5,7,12,14,17-18,21,25-26H,3,6,8-11,13,15-16H2,1-2H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);4-6H,1-3,8H2;1H/t18-,21-,25-,26-,33+;15-,18+,25?;5-,6+;/m011./s1

InChIKeyRCMLOLFUKBPEGY-HOFXWFIDSA-N

MW1338.61 g/mol

LogP14.48

Rot. Bonds8

About CID 158024176

CID 158024176 (PubChem CID 158024176) has the molecular formula C65H72Cl5F2N9O9 and a molecular weight of 1338.61 g/mol.

Molecular Properties

Compound Name	CID 158024176
PubChem CID	158024176
Molecular Formula	C65H72Cl5F2N9O9
Molecular Weight	1338.61 g/mol
Exact Mass	1335.39
IUPAC Name	—
SMILES	CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3ncon3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2ncon2)OC1
InChI	InChI=1S/C33H35Cl2FN4O4.C25H25Cl2FN2O3.C7H11N3O2.ClH/c1-31(2)8-10-32(11-9-31)15-21(24(41)13-18-3-6-25(43-16-18)29-38-17-44-40-29)26(20-7-12-37-28(35)27(20)36)33(32)22-5-4-19(34)14-23(22)39-30(33)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;8-5-1-2-6(11-3-5)7-9-4-12-10-7;/h4-5,7,12,14,17-18,21,25-26H,3,6,8-11,13,15-16H2,1-2H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);4-6H,1-3,8H2;1H/t18-,21-,25-,26-,33+;15-,18+,25?;5-,6+;/m011./s1
InChIKey	RCMLOLFUKBPEGY-HOFXWFIDSA-N
XLogP	14.48
TPSA	260.67 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	8
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.61
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158024176?

The IUPAC name of CID 158024176 (CID 158024176) is not available.

What is the SMILES notation for CID 158024176?

The canonical SMILES for CID 158024176 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3ncon3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2ncon2)OC1.

What is the InChIKey of CID 158024176?

The InChIKey is RCMLOLFUKBPEGY-HOFXWFIDSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O4.C25H25Cl2FN2O3.C7H11N3O2.ClH/c1-31(2)8-10-32(11-9-31)15-21(24(41)13-18-3-6-25(43-16-18)29-38-17-44-40-29)26(20-7-12-37-28(35)27(20)36)33(32)22-5-4-19(34)14-23(22)39-30(33)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;8-5-1-2-6(11-3-5)7-9-4-12-10-7;/h4-5,7,12,14,17-18,21,25-26H,3,6,8-11,13,15-16H2,1-2H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);4-6H,1-3,8H2;1H/t18-,21-,25-,26-,33+;15-,18+,25?;5-,6+;/m011./s1.

What are the key properties of CID 158024176?

CID 158024176 has a molecular weight of 1338.61 g/mol, XLogP of 14.48, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158024176 is sourced from PubChem (CID 158024176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).