SCHEMBL13469071

C31H35Cl2FN4O5 — CID 86672596

IUPAC—
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C31H35Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(19-6-4-16(32)14-20(19)37-28(31)41)22(18-8-13-35-25(33)23(18)34)24(38-30)26(39)36-17-5-7-21(43-15-17)27(40)42-3/h4,6,8,13-14,17,21-22,24,38H,5,7,9-12,15H2,1-3H3,(H,36,39)(H,37,41)/t17-,21+,22+,24-,31-/m1/s1
InChIKeyJATHXOTWIMCLRW-DYWXSRFWSA-N
MW633.55 g/mol
LogP4.65
Rot. Bonds4

About SCHEMBL13469071

SCHEMBL13469071 (PubChem CID 86672596) has the molecular formula C31H35Cl2FN4O5 and a molecular weight of 633.55 g/mol.

Molecular Properties

Compound NameSCHEMBL13469071
PubChem CID86672596
Molecular FormulaC31H35Cl2FN4O5
Molecular Weight633.55 g/mol
Exact Mass632.20
IUPAC Name—
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1
InChIInChI=1S/C31H35Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(19-6-4-16(32)14-20(19)37-28(31)41)22(18-8-13-35-25(33)23(18)34)24(38-30)26(39)36-17-5-7-21(43-15-17)27(40)42-3/h4,6,8,13-14,17,21-22,24,38H,5,7,9-12,15H2,1-3H3,(H,36,39)(H,37,41)/t17-,21+,22+,24-,31-/m1/s1
InChIKeyJATHXOTWIMCLRW-DYWXSRFWSA-N
XLogP4.65
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 SCHEMBL13469071?
The IUPAC name of SCHEMBL13469071 (CID 86672596) is not available.
What is the SMILES notation for SCHEMBL13469071?
The canonical SMILES for SCHEMBL13469071 is COC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.
What is the InChIKey of SCHEMBL13469071?
The InChIKey is JATHXOTWIMCLRW-DYWXSRFWSA-N. The full InChI is InChI=1S/C31H35Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(19-6-4-16(32)14-20(19)37-28(31)41)22(18-8-13-35-25(33)23(18)34)24(38-30)26(39)36-17-5-7-21(43-15-17)27(40)42-3/h4,6,8,13-14,17,21-22,24,38H,5,7,9-12,15H2,1-3H3,(H,36,39)(H,37,41)/t17-,21+,22+,24-,31-/m1/s1.
What are the key properties of SCHEMBL13469071?
SCHEMBL13469071 has a molecular weight of 633.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13469071 is sourced from PubChem (CID 86672596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).