CID 166779912

C54H57Cl2FN6O6 — CID 166779912

IUPAC—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)N4CCC(C#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc3ccc(Cl)cc3NC2=O)C12CCCCC2
InChIInChI=1S/C54H57Cl2FN6O6/c1-61-45(43(37-9-6-10-39(56)44(37)57)54(53(61)19-3-2-4-20-53)30-34-13-14-35(55)29-40(34)58-49(54)68)47(66)60-52-24-21-51(22-25-52,23-26-52)50(69)62-27-17-32(18-28-62)11-12-33-7-5-8-36-38(33)31-63(48(36)67)41-15-16-42(64)59-46(41)65/h5-10,13-14,29,32,41,43,45H,2-4,15-28,30-31H2,1H3,(H,58,68)(H,60,66)(H,59,64,65)/t41?,43-,45+,51?,52?,54+/m0/s1
InChIKeyITTREBWPJBSWKZ-MHXGIYKQSA-N
MW975.99 g/mol
LogP7.67
Rot. Bonds5

About CID 166779912

CID 166779912 (PubChem CID 166779912) has the molecular formula C54H57Cl2FN6O6 and a molecular weight of 975.99 g/mol.

Molecular Properties

Compound NameCID 166779912
PubChem CID166779912
Molecular FormulaC54H57Cl2FN6O6
Molecular Weight975.99 g/mol
Exact Mass974.37
IUPAC Name—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)N4CCC(C#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc3ccc(Cl)cc3NC2=O)C12CCCCC2
InChIInChI=1S/C54H57Cl2FN6O6/c1-61-45(43(37-9-6-10-39(56)44(37)57)54(53(61)19-3-2-4-20-53)30-34-13-14-35(55)29-40(34)58-49(54)68)47(66)60-52-24-21-51(22-25-52,23-26-52)50(69)62-27-17-32(18-28-62)11-12-33-7-5-8-36-38(33)31-63(48(36)67)41-15-16-42(64)59-46(41)65/h5-10,13-14,29,32,41,43,45H,2-4,15-28,30-31H2,1H3,(H,58,68)(H,60,66)(H,59,64,65)/t41?,43-,45+,51?,52?,54+/m0/s1
InChIKeyITTREBWPJBSWKZ-MHXGIYKQSA-N
XLogP7.67
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.99
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3R)-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
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3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
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(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-[(2S,3S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-5-azaspiro[2.5]octane-5-carbonyl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
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Frequently Asked Questions

What is the IUPAC name of CID 166779912?
The IUPAC name of CID 166779912 (CID 166779912) is not available.
What is the SMILES notation for CID 166779912?
The canonical SMILES for CID 166779912 is CN1[C@@H](C(=O)NC23CCC(C(=O)N4CCC(C#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@@]2(Cc3ccc(Cl)cc3NC2=O)C12CCCCC2.
What is the InChIKey of CID 166779912?
The InChIKey is ITTREBWPJBSWKZ-MHXGIYKQSA-N. The full InChI is InChI=1S/C54H57Cl2FN6O6/c1-61-45(43(37-9-6-10-39(56)44(37)57)54(53(61)19-3-2-4-20-53)30-34-13-14-35(55)29-40(34)58-49(54)68)47(66)60-52-24-21-51(22-25-52,23-26-52)50(69)62-27-17-32(18-28-62)11-12-33-7-5-8-36-38(33)31-63(48(36)67)41-15-16-42(64)59-46(41)65/h5-10,13-14,29,32,41,43,45H,2-4,15-28,30-31H2,1H3,(H,58,68)(H,60,66)(H,59,64,65)/t41?,43-,45+,51?,52?,54+/m0/s1.
What are the key properties of CID 166779912?
CID 166779912 has a molecular weight of 975.99 g/mol, XLogP of 7.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166779912 is sourced from PubChem (CID 166779912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).