CID 172946225

C48H43Cl2FN6O6 — CID 172946225

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H43Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-2,4-6,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41-,48+/m0/s1
InChIKeyZLGNYFOIDAVMHY-GHPXBXKDSA-N
MW889.81 g/mol
LogP6.74
Rot. Bonds8

About CID 172946225

CID 172946225 (PubChem CID 172946225) has the molecular formula C48H43Cl2FN6O6 and a molecular weight of 889.81 g/mol.

Molecular Properties

Compound NameCID 172946225
PubChem CID172946225
Molecular FormulaC48H43Cl2FN6O6
Molecular Weight889.81 g/mol
Exact Mass888.26
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H43Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-2,4-6,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41-,48+/m0/s1
InChIKeyZLGNYFOIDAVMHY-GHPXBXKDSA-N
XLogP6.74
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.81
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of CID 172946225?
The IUPAC name of CID 172946225 (CID 172946225) is not available.
What is the SMILES notation for CID 172946225?
The canonical SMILES for CID 172946225 is O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 172946225?
The InChIKey is ZLGNYFOIDAVMHY-GHPXBXKDSA-N. The full InChI is InChI=1S/C48H43Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-2,4-6,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41-,48+/m0/s1.
What are the key properties of CID 172946225?
CID 172946225 has a molecular weight of 889.81 g/mol, XLogP of 6.74, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172946225 is sourced from PubChem (CID 172946225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).