CID 159307437

C32H37Cl2FN2O4 — CID 159307437

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C32H37Cl2FN2O4/c1-30(2)8-10-31(11-9-30)15-22(25(39)13-18-3-5-20(16-38)41-17-18)26(21-7-12-36-28(34)27(21)35)32(31)23-6-4-19(33)14-24(23)37-29(32)40/h4,6-7,12,14,18,20,22,26,38H,3,5,8-11,13,15-17H2,1-2H3,(H,37,40)/t18-,20-,22-,26-,32+/m0/s1
InChIKeyMYHGWIIVFGWCSP-SBFGIFEKSA-N
MW603.56 g/mol
LogP6.85
Rot. Bonds5

About CID 159307437

CID 159307437 (PubChem CID 159307437) has the molecular formula C32H37Cl2FN2O4 and a molecular weight of 603.56 g/mol.

Molecular Properties

Compound NameCID 159307437
PubChem CID159307437
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](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C32H37Cl2FN2O4/c1-30(2)8-10-31(11-9-30)15-22(25(39)13-18-3-5-20(16-38)41-17-18)26(21-7-12-36-28(34)27(21)35)32(31)23-6-4-19(33)14-24(23)37-29(32)40/h4,6-7,12,14,18,20,22,26,38H,3,5,8-11,13,15-17H2,1-2H3,(H,37,40)/t18-,20-,22-,26-,32+/m0/s1
InChIKeyMYHGWIIVFGWCSP-SBFGIFEKSA-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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Frequently Asked Questions

What is the IUPAC name of CID 159307437?
The IUPAC name of CID 159307437 (CID 159307437) is not available.
What is the SMILES notation for CID 159307437?
The canonical SMILES for CID 159307437 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 159307437?
The InChIKey is MYHGWIIVFGWCSP-SBFGIFEKSA-N. The full InChI is InChI=1S/C32H37Cl2FN2O4/c1-30(2)8-10-31(11-9-30)15-22(25(39)13-18-3-5-20(16-38)41-17-18)26(21-7-12-36-28(34)27(21)35)32(31)23-6-4-19(33)14-24(23)37-29(32)40/h4,6-7,12,14,18,20,22,26,38H,3,5,8-11,13,15-17H2,1-2H3,(H,37,40)/t18-,20-,22-,26-,32+/m0/s1.
What are the key properties of CID 159307437?
CID 159307437 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 159307437 is sourced from PubChem (CID 159307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).