CID 134289663

C44H45Cl2F3N4O5 — CID 134289663

IUPAC—
SMILESCC(C)(O)[C@@H]1CCC(NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C44H45Cl2F3N4O5/c1-41(2,57)32-16-14-28(20-58-32)51-39(55)36-33(29-17-18-50-38(46)34(29)49)44(30-15-13-27(45)19-31(30)52-40(44)56)43(21-42(22-43,23-47)24-48)53(36)35(25-9-5-3-6-10-25)37(54)26-11-7-4-8-12-26/h3-13,15,17-19,28,32-33,35-37,54,57H,14,16,20-24H2,1-2H3,(H,51,55)(H,52,56)/t28?,32-,33-,35+,36+,37-,44+/m0/s1
InChIKeyAYCGHBVKEYBWBO-WBNWQFFCSA-N
MW837.77 g/mol
LogP7.55
Rot. Bonds10

About CID 134289663

CID 134289663 (PubChem CID 134289663) has the molecular formula C44H45Cl2F3N4O5 and a molecular weight of 837.77 g/mol.

Molecular Properties

Compound NameCID 134289663
PubChem CID134289663
Molecular FormulaC44H45Cl2F3N4O5
Molecular Weight837.77 g/mol
Exact Mass836.27
IUPAC Name—
SMILESCC(C)(O)[C@@H]1CCC(NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C44H45Cl2F3N4O5/c1-41(2,57)32-16-14-28(20-58-32)51-39(55)36-33(29-17-18-50-38(46)34(29)49)44(30-15-13-27(45)19-31(30)52-40(44)56)43(21-42(22-43,23-47)24-48)53(36)35(25-9-5-3-6-10-25)37(54)26-11-7-4-8-12-26/h3-13,15,17-19,28,32-33,35-37,54,57H,14,16,20-24H2,1-2H3,(H,51,55)(H,52,56)/t28?,32-,33-,35+,36+,37-,44+/m0/s1
InChIKeyAYCGHBVKEYBWBO-WBNWQFFCSA-N
XLogP7.55
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.77
LogP ≤ 57.55
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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Related Compounds

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CID 160788138
CID 89051276
CID 89051276
CID 159644817
CID 159644817
CID 172801387
CID 172801387
CID 70871698
CID 70871698
CID 89051558
CID 89051558
CID 88931753
CID 88931753
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
Milademetan HCl
CID 89051342

Frequently Asked Questions

What is the IUPAC name of CID 134289663?
The IUPAC name of CID 134289663 (CID 134289663) is not available.
What is the SMILES notation for CID 134289663?
The canonical SMILES for CID 134289663 is CC(C)(O)[C@@H]1CCC(NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)[C@]3(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 134289663?
The InChIKey is AYCGHBVKEYBWBO-WBNWQFFCSA-N. The full InChI is InChI=1S/C44H45Cl2F3N4O5/c1-41(2,57)32-16-14-28(20-58-32)51-39(55)36-33(29-17-18-50-38(46)34(29)49)44(30-15-13-27(45)19-31(30)52-40(44)56)43(21-42(22-43,23-47)24-48)53(36)35(25-9-5-3-6-10-25)37(54)26-11-7-4-8-12-26/h3-13,15,17-19,28,32-33,35-37,54,57H,14,16,20-24H2,1-2H3,(H,51,55)(H,52,56)/t28?,32-,33-,35+,36+,37-,44+/m0/s1.
What are the key properties of CID 134289663?
CID 134289663 has a molecular weight of 837.77 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134289663 is sourced from PubChem (CID 134289663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).