CID 89051312

C43H43Cl2F3N4O5 — CID 89051312

IUPAC—
SMILESC[C@@H](O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C43H43Cl2F3N4O5/c1-24(53)32-15-13-28(19-57-32)50-39(55)36-33(29-16-17-49-38(45)34(29)48)43(30-14-12-27(44)18-31(30)51-40(43)56)42(20-41(21-42,22-46)23-47)52(36)35(25-8-4-2-5-9-25)37(54)26-10-6-3-7-11-26/h2-12,14,16-18,24,28,32-33,35-37,53-54H,13,15,19-23H2,1H3,(H,50,55)(H,51,56)/t24-,28-,32+,33+,35-,36-,37+,43?/m1/s1
InChIKeyGDMRNWKQIBQQDO-KCTGQNAFSA-N
MW823.74 g/mol
LogP7.16
Rot. Bonds10

About CID 89051312

CID 89051312 (PubChem CID 89051312) has the molecular formula C43H43Cl2F3N4O5 and a molecular weight of 823.74 g/mol.

Molecular Properties

Compound NameCID 89051312
PubChem CID89051312
Molecular FormulaC43H43Cl2F3N4O5
Molecular Weight823.74 g/mol
Exact Mass822.26
IUPAC Name—
SMILESC[C@@H](O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C43H43Cl2F3N4O5/c1-24(53)32-15-13-28(19-57-32)50-39(55)36-33(29-16-17-49-38(45)34(29)48)43(30-14-12-27(44)18-31(30)51-40(43)56)42(20-41(21-42,22-46)23-47)52(36)35(25-8-4-2-5-9-25)37(54)26-10-6-3-7-11-26/h2-12,14,16-18,24,28,32-33,35-37,53-54H,13,15,19-23H2,1H3,(H,50,55)(H,51,56)/t24-,28-,32+,33+,35-,36-,37+,43?/m1/s1
InChIKeyGDMRNWKQIBQQDO-KCTGQNAFSA-N
XLogP7.16
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.74
LogP ≤ 57.16
H-Bond Donors ≤ 54
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 CID 89051312?
The IUPAC name of CID 89051312 (CID 89051312) is not available.
What is the SMILES notation for CID 89051312?
The canonical SMILES for CID 89051312 is C[C@@H](O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1.
What is the InChIKey of CID 89051312?
The InChIKey is GDMRNWKQIBQQDO-KCTGQNAFSA-N. The full InChI is InChI=1S/C43H43Cl2F3N4O5/c1-24(53)32-15-13-28(19-57-32)50-39(55)36-33(29-16-17-49-38(45)34(29)48)43(30-14-12-27(44)18-31(30)51-40(43)56)42(20-41(21-42,22-46)23-47)52(36)35(25-8-4-2-5-9-25)37(54)26-10-6-3-7-11-26/h2-12,14,16-18,24,28,32-33,35-37,53-54H,13,15,19-23H2,1H3,(H,50,55)(H,51,56)/t24-,28-,32+,33+,35-,36-,37+,43?/m1/s1.
What are the key properties of CID 89051312?
CID 89051312 has a molecular weight of 823.74 g/mol, XLogP of 7.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051312 is sourced from PubChem (CID 89051312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).