methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C35H30F5N7O5 — CID 147829868

IUPACmethyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(OC(F)F)ccc3-n3cc(C(F)(F)F)nn3)cc1=O)c1cc-2ccn1
InChIInChI=1S/C35H30F5N7O5/c1-19-4-3-5-29(27-14-21(10-11-41-27)23-8-6-20(13-32(49)51-2)12-26(23)43-33(19)50)46-18-42-25(16-31(46)48)24-15-22(52-34(36)37)7-9-28(24)47-17-30(44-45-47)35(38,39)40/h6-12,14-19,29,34H,3-5,13H2,1-2H3,(H,43,50)/t19-,29+/m1/s1
InChIKeyHQWQVVVFPWHFGL-XBBWARJSSA-N
MW723.66 g/mol
LogP6.24
Rot. Bonds7

About methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 147829868) has the molecular formula C35H30F5N7O5 and a molecular weight of 723.66 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID147829868
Molecular FormulaC35H30F5N7O5
Molecular Weight723.66 g/mol
Exact Mass723.22
IUPAC Namemethyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(OC(F)F)ccc3-n3cc(C(F)(F)F)nn3)cc1=O)c1cc-2ccn1
InChIInChI=1S/C35H30F5N7O5/c1-19-4-3-5-29(27-14-21(10-11-41-27)23-8-6-20(13-32(49)51-2)12-26(23)43-33(19)50)46-18-42-25(16-31(46)48)24-15-22(52-34(36)37)7-9-28(24)47-17-30(44-45-47)35(38,39)40/h6-12,14-19,29,34H,3-5,13H2,1-2H3,(H,43,50)/t19-,29+/m1/s1
InChIKeyHQWQVVVFPWHFGL-XBBWARJSSA-N
XLogP6.24
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 147829868) is methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1cnc(-c3cc(OC(F)F)ccc3-n3cc(C(F)(F)F)nn3)cc1=O)c1cc-2ccn1.
What is the InChIKey of methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is HQWQVVVFPWHFGL-XBBWARJSSA-N. The full InChI is InChI=1S/C35H30F5N7O5/c1-19-4-3-5-29(27-14-21(10-11-41-27)23-8-6-20(13-32(49)51-2)12-26(23)43-33(19)50)46-18-42-25(16-31(46)48)24-15-22(52-34(36)37)7-9-28(24)47-17-30(44-45-47)35(38,39)40/h6-12,14-19,29,34H,3-5,13H2,1-2H3,(H,43,50)/t19-,29+/m1/s1.
What are the key properties of methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 723.66 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10R,14S)-14-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 147829868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).