CID 170673454

C44H42Cl2FN9O5 — CID 170673454

IUPAC—
SMILESO=C1CCN(c2cnc3cc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)ccn23)C(=O)N1
InChIInChI=1S/C44H42Cl2FN9O5/c45-26-10-13-30-32(22-26)52-41(60)44(30)36(29-6-4-7-31(46)37(29)47)38(54-43(44)16-2-1-3-17-43)40(59)51-27-11-8-25(9-12-27)39(58)49-19-5-18-48-28-14-20-55-33(23-28)50-24-35(55)56-21-15-34(57)53-42(56)61/h4,6-14,20,22-24,36,38,48,54H,1-3,5,15-19,21H2,(H,49,58)(H,51,59)(H,52,60)(H,53,57,61)/t36-,38+,44+/m0/s1
InChIKeyLEBUQMHIYSNTFY-RZORBPRFSA-N
MW866.78 g/mol
LogP6.75
Rot. Bonds10

About CID 170673454

CID 170673454 (PubChem CID 170673454) has the molecular formula C44H42Cl2FN9O5 and a molecular weight of 866.78 g/mol.

Molecular Properties

Compound NameCID 170673454
PubChem CID170673454
Molecular FormulaC44H42Cl2FN9O5
Molecular Weight866.78 g/mol
Exact Mass865.27
IUPAC Name—
SMILESO=C1CCN(c2cnc3cc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)ccn23)C(=O)N1
InChIInChI=1S/C44H42Cl2FN9O5/c45-26-10-13-30-32(22-26)52-41(60)44(30)36(29-6-4-7-31(46)37(29)47)38(54-43(44)16-2-1-3-17-43)40(59)51-27-11-8-25(9-12-27)39(58)49-19-5-18-48-28-14-20-55-33(23-28)50-24-35(55)56-21-15-34(57)53-42(56)61/h4,6-14,20,22-24,36,38,48,54H,1-3,5,15-19,21H2,(H,49,58)(H,51,59)(H,52,60)(H,53,57,61)/t36-,38+,44+/m0/s1
InChIKeyLEBUQMHIYSNTFY-RZORBPRFSA-N
XLogP6.75
TPSA178.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.78
LogP ≤ 56.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
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tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
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CID 174086964

Frequently Asked Questions

What is the IUPAC name of CID 170673454?
The IUPAC name of CID 170673454 (CID 170673454) is not available.
What is the SMILES notation for CID 170673454?
The canonical SMILES for CID 170673454 is O=C1CCN(c2cnc3cc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)ccn23)C(=O)N1.
What is the InChIKey of CID 170673454?
The InChIKey is LEBUQMHIYSNTFY-RZORBPRFSA-N. The full InChI is InChI=1S/C44H42Cl2FN9O5/c45-26-10-13-30-32(22-26)52-41(60)44(30)36(29-6-4-7-31(46)37(29)47)38(54-43(44)16-2-1-3-17-43)40(59)51-27-11-8-25(9-12-27)39(58)49-19-5-18-48-28-14-20-55-33(23-28)50-24-35(55)56-21-15-34(57)53-42(56)61/h4,6-14,20,22-24,36,38,48,54H,1-3,5,15-19,21H2,(H,49,58)(H,51,59)(H,52,60)(H,53,57,61)/t36-,38+,44+/m0/s1.
What are the key properties of CID 170673454?
CID 170673454 has a molecular weight of 866.78 g/mol, XLogP of 6.75, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170673454 is sourced from PubChem (CID 170673454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).