ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate

C41H40F6N4O5 — CID 174274397

IUPACethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate
SMILESC/C=C(C(=C/N(C=O)C1C(=O)N[C@@H](CC(=O)OCC)c2cc(cc(C)c2F)-c2c(C)cc(C#N)cc2OCc2ccc(F)c1c2)\CCN1CC(F)C1)/C(F)(F)F
InChIInChI=1S/C41H40F6N4O5/c1-5-32(41(45,46)47)27(9-10-50-19-29(42)20-50)18-51(22-52)39-30-13-25(7-8-33(30)43)21-56-35-14-26(17-48)11-23(3)37(35)28-12-24(4)38(44)31(15-28)34(49-40(39)54)16-36(53)55-6-2/h5,7-8,11-15,18,22,29,34,39H,6,9-10,16,19-21H2,1-4H3,(H,49,54)/b27-18-,32-5+/t34-,39?/m0/s1
InChIKeyQXKHVTIDWASFGG-IXXIDLAKSA-N
MW782.78 g/mol
LogP7.76
Rot. Bonds10

About ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate

ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate (PubChem CID 174274397) has the molecular formula C41H40F6N4O5 and a molecular weight of 782.78 g/mol. Its IUPAC name is ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate
PubChem CID174274397
Molecular FormulaC41H40F6N4O5
Molecular Weight782.78 g/mol
Exact Mass782.29
IUPAC Nameethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate
SMILESC/C=C(C(=C/N(C=O)C1C(=O)N[C@@H](CC(=O)OCC)c2cc(cc(C)c2F)-c2c(C)cc(C#N)cc2OCc2ccc(F)c1c2)\CCN1CC(F)C1)/C(F)(F)F
InChIInChI=1S/C41H40F6N4O5/c1-5-32(41(45,46)47)27(9-10-50-19-29(42)20-50)18-51(22-52)39-30-13-25(7-8-33(30)43)21-56-35-14-26(17-48)11-23(3)37(35)28-12-24(4)38(44)31(15-28)34(49-40(39)54)16-36(53)55-6-2/h5,7-8,11-15,18,22,29,34,39H,6,9-10,16,19-21H2,1-4H3,(H,49,54)/b27-18-,32-5+/t34-,39?/m0/s1
InChIKeyQXKHVTIDWASFGG-IXXIDLAKSA-N
XLogP7.76
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate?
The IUPAC name of ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate (CID 174274397) is ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate.
What is the SMILES notation for ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate?
The canonical SMILES for ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate is C/C=C(C(=C/N(C=O)C1C(=O)N[C@@H](CC(=O)OCC)c2cc(cc(C)c2F)-c2c(C)cc(C#N)cc2OCc2ccc(F)c1c2)\CCN1CC(F)C1)/C(F)(F)F.
What is the InChIKey of ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate?
The InChIKey is QXKHVTIDWASFGG-IXXIDLAKSA-N. The full InChI is InChI=1S/C41H40F6N4O5/c1-5-32(41(45,46)47)27(9-10-50-19-29(42)20-50)18-51(22-52)39-30-13-25(7-8-33(30)43)21-56-35-14-26(17-48)11-23(3)37(35)28-12-24(4)38(44)31(15-28)34(49-40(39)54)16-36(53)55-6-2/h5,7-8,11-15,18,22,29,34,39H,6,9-10,16,19-21H2,1-4H3,(H,49,54)/b27-18-,32-5+/t34-,39?/m0/s1.
What are the key properties of ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate?
ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate has a molecular weight of 782.78 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(18S)-5-cyano-13,20-difluoro-15-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetate is sourced from PubChem (CID 174274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).