CID 157386895

C65H72Cl5F2N9O11 — CID 157386895

IUPAC—

SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3n[nH]c(=O)o3)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2n[nH]c(=O)o2)OC1

InChIInChI=1S/C33H35Cl2FN4O5.C25H25Cl2FN2O3.C7H11N3O3.ClH/c1-31(2)10-12-32(13-11-31)15-19(22(41)14-17-6-8-23(44-16-17)28-39-40-30(43)45-28)25(18-4-3-5-21(34)26(18)36)33(32)20-7-9-24(35)37-27(20)38-29(33)42;1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33;8-4-1-2-5(12-3-4)6-9-10-7(11)13-6;/h3-5,7,9,17,19,23,25H,6,8,10-16H2,1-2H3,(H,40,43)(H,37,38,42);3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33);4-5H,1-3,8H2,(H,10,11);1H/t17-,19-,23-,25-,33+;14-,18+,25-;4-,5+;/m011./s1

InChIKeyRNQWYXRBZJEJKK-RAVTZAQPSA-N

MW1370.60 g/mol

LogP13.07

Rot. Bonds8

About CID 157386895

CID 157386895 (PubChem CID 157386895) has the molecular formula C65H72Cl5F2N9O11 and a molecular weight of 1370.60 g/mol.

Molecular Properties

Compound Name	CID 157386895
PubChem CID	157386895
Molecular Formula	C65H72Cl5F2N9O11
Molecular Weight	1370.60 g/mol
Exact Mass	1367.38
IUPAC Name	—
SMILES	CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3n[nH]c(=O)o3)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2n[nH]c(=O)o2)OC1
InChI	InChI=1S/C33H35Cl2FN4O5.C25H25Cl2FN2O3.C7H11N3O3.ClH/c1-31(2)10-12-32(13-11-31)15-19(22(41)14-17-6-8-23(44-16-17)28-39-40-30(43)45-28)25(18-4-3-5-21(34)26(18)36)33(32)20-7-9-24(35)37-27(20)38-29(33)42;1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33;8-4-1-2-5(12-3-4)6-9-10-7(11)13-6;/h3-5,7,9,17,19,23,25H,6,8,10-16H2,1-2H3,(H,40,43)(H,37,38,42);3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33);4-5H,1-3,8H2,(H,10,11);1H/t17-,19-,23-,25-,33+;14-,18+,25-;4-,5+;/m011./s1
InChIKey	RNQWYXRBZJEJKK-RAVTZAQPSA-N
XLogP	13.07
TPSA	300.61 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	8
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.60
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	6
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 157386895?

The IUPAC name of CID 157386895 (CID 157386895) is not available.

What is the SMILES notation for CID 157386895?

The canonical SMILES for CID 157386895 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](c3n[nH]c(=O)o3)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.Cl.N[C@@H]1CC[C@@H](c2n[nH]c(=O)o2)OC1.

What is the InChIKey of CID 157386895?

The InChIKey is RNQWYXRBZJEJKK-RAVTZAQPSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O5.C25H25Cl2FN2O3.C7H11N3O3.ClH/c1-31(2)10-12-32(13-11-31)15-19(22(41)14-17-6-8-23(44-16-17)28-39-40-30(43)45-28)25(18-4-3-5-21(34)26(18)36)33(32)20-7-9-24(35)37-27(20)38-29(33)42;1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33;8-4-1-2-5(12-3-4)6-9-10-7(11)13-6;/h3-5,7,9,17,19,23,25H,6,8,10-16H2,1-2H3,(H,40,43)(H,37,38,42);3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33);4-5H,1-3,8H2,(H,10,11);1H/t17-,19-,23-,25-,33+;14-,18+,25-;4-,5+;/m011./s1.

What are the key properties of CID 157386895?

CID 157386895 has a molecular weight of 1370.60 g/mol, XLogP of 13.07, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157386895 is sourced from PubChem (CID 157386895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).