CID 89051260

C44H46Cl2F2N4O5 — CID 89051260

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C44H46Cl2F2N4O5/c1-42(2)16-18-43(19-17-42)44(30-21-32(47)31(45)22-33(30)51-41(44)56)34(29-15-20-49-39(46)35(29)48)37(40(55)50-27-13-14-28(23-53)57-24-27)52(43)36(25-9-5-3-6-10-25)38(54)26-11-7-4-8-12-26/h3-12,15,20-22,27-28,34,36-38,53-54H,13-14,16-19,23-24H2,1-2H3,(H,50,55)(H,51,56)/t27-,28+,34+,36-,37-,38+,44?/m1/s1
InChIKeyHHEYQCVAHJMTDO-IKZZBNMXSA-N
MW819.78 g/mol
LogP7.79
Rot. Bonds8

About CID 89051260

CID 89051260 (PubChem CID 89051260) has the molecular formula C44H46Cl2F2N4O5 and a molecular weight of 819.78 g/mol.

Molecular Properties

Compound NameCID 89051260
PubChem CID89051260
Molecular FormulaC44H46Cl2F2N4O5
Molecular Weight819.78 g/mol
Exact Mass818.28
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C44H46Cl2F2N4O5/c1-42(2)16-18-43(19-17-42)44(30-21-32(47)31(45)22-33(30)51-41(44)56)34(29-15-20-49-39(46)35(29)48)37(40(55)50-27-13-14-28(23-53)57-24-27)52(43)36(25-9-5-3-6-10-25)38(54)26-11-7-4-8-12-26/h3-12,15,20-22,27-28,34,36-38,53-54H,13-14,16-19,23-24H2,1-2H3,(H,50,55)(H,51,56)/t27-,28+,34+,36-,37-,38+,44?/m1/s1
InChIKeyHHEYQCVAHJMTDO-IKZZBNMXSA-N
XLogP7.79
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.78
LogP ≤ 57.79
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 89051260?
The IUPAC name of CID 89051260 (CID 89051260) is not available.
What is the SMILES notation for CID 89051260?
The canonical SMILES for CID 89051260 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)c(F)cc21.
What is the InChIKey of CID 89051260?
The InChIKey is HHEYQCVAHJMTDO-IKZZBNMXSA-N. The full InChI is InChI=1S/C44H46Cl2F2N4O5/c1-42(2)16-18-43(19-17-42)44(30-21-32(47)31(45)22-33(30)51-41(44)56)34(29-15-20-49-39(46)35(29)48)37(40(55)50-27-13-14-28(23-53)57-24-27)52(43)36(25-9-5-3-6-10-25)38(54)26-11-7-4-8-12-26/h3-12,15,20-22,27-28,34,36-38,53-54H,13-14,16-19,23-24H2,1-2H3,(H,50,55)(H,51,56)/t27-,28+,34+,36-,37-,38+,44?/m1/s1.
What are the key properties of CID 89051260?
CID 89051260 has a molecular weight of 819.78 g/mol, XLogP of 7.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051260 is sourced from PubChem (CID 89051260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).