CID 89051268

C44H41Cl2F3N6O4 — CID 89051268

IUPAC—
SMILESO=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C44H41Cl2F3N6O4/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58)/t27?,29?,33-,35+,36+,37-,44-/m0/s1
InChIKeyZKMOVJFGIKWNMQ-HGVKJQGPSA-N
MW845.75 g/mol
LogP8.34
Rot. Bonds10

About CID 89051268

CID 89051268 (PubChem CID 89051268) has the molecular formula C44H41Cl2F3N6O4 and a molecular weight of 845.75 g/mol.

Molecular Properties

Compound NameCID 89051268
PubChem CID89051268
Molecular FormulaC44H41Cl2F3N6O4
Molecular Weight845.75 g/mol
Exact Mass844.25
IUPAC Name—
SMILESO=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C44H41Cl2F3N6O4/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58)/t27?,29?,33-,35+,36+,37-,44-/m0/s1
InChIKeyZKMOVJFGIKWNMQ-HGVKJQGPSA-N
XLogP8.34
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.75
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 89051558
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Frequently Asked Questions

What is the IUPAC name of CID 89051268?
The IUPAC name of CID 89051268 (CID 89051268) is not available.
What is the SMILES notation for CID 89051268?
The canonical SMILES for CID 89051268 is O=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of CID 89051268?
The InChIKey is ZKMOVJFGIKWNMQ-HGVKJQGPSA-N. The full InChI is InChI=1S/C44H41Cl2F3N6O4/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58)/t27?,29?,33-,35+,36+,37-,44-/m0/s1.
What are the key properties of CID 89051268?
CID 89051268 has a molecular weight of 845.75 g/mol, XLogP of 8.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051268 is sourced from PubChem (CID 89051268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).