CID 159757436

C32H37Cl2FN2O4 — CID 159757436

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C32H37Cl2FN2O4/c1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40/h3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40)/t18-,19-,21-,26-,32+/m0/s1
InChIKeyQAIXUZUYBXXKCM-LUZIACKPSA-N
MW603.56 g/mol
LogP6.85
Rot. Bonds5

About CID 159757436

CID 159757436 (PubChem CID 159757436) has the molecular formula C32H37Cl2FN2O4 and a molecular weight of 603.56 g/mol.

Molecular Properties

Compound NameCID 159757436
PubChem CID159757436
Molecular FormulaC32H37Cl2FN2O4
Molecular Weight603.56 g/mol
Exact Mass602.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C32H37Cl2FN2O4/c1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40/h3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40)/t18-,19-,21-,26-,32+/m0/s1
InChIKeyQAIXUZUYBXXKCM-LUZIACKPSA-N
XLogP6.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159757436?
The IUPAC name of CID 159757436 (CID 159757436) is not available.
What is the SMILES notation for CID 159757436?
The canonical SMILES for CID 159757436 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.
What is the InChIKey of CID 159757436?
The InChIKey is QAIXUZUYBXXKCM-LUZIACKPSA-N. The full InChI is InChI=1S/C32H37Cl2FN2O4/c1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40/h3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40)/t18-,19-,21-,26-,32+/m0/s1.
What are the key properties of CID 159757436?
CID 159757436 has a molecular weight of 603.56 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159757436 is sourced from PubChem (CID 159757436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).