14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

C31H24ClF4N7O2 — CID 123156577

IUPAC14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H24ClF4N7O2/c1-17-3-2-4-26(18-9-10-37-24(11-18)21-13-20(33)6-7-23(21)39-30(17)45)42-16-38-25(14-29(42)44)22-12-19(32)5-8-27(22)43-15-28(40-41-43)31(34,35)36/h5-17,26H,2-4H2,1H3,(H,39,45)
InChIKeyKLTVLEXPRFRIDR-UHFFFAOYSA-N
MW638.03 g/mol
LogP6.71
Rot. Bonds3

About 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (PubChem CID 123156577) has the molecular formula C31H24ClF4N7O2 and a molecular weight of 638.03 g/mol. Its IUPAC name is 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

Molecular Properties

Compound Name14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
PubChem CID123156577
Molecular FormulaC31H24ClF4N7O2
Molecular Weight638.03 g/mol
Exact Mass637.16
IUPAC Name14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H24ClF4N7O2/c1-17-3-2-4-26(18-9-10-37-24(11-18)21-13-20(33)6-7-23(21)39-30(17)45)42-16-38-25(14-29(42)44)22-12-19(32)5-8-27(22)43-15-28(40-41-43)31(34,35)36/h5-17,26H,2-4H2,1H3,(H,39,45)
InChIKeyKLTVLEXPRFRIDR-UHFFFAOYSA-N
XLogP6.71
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one with MolForge

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Related Compounds

(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 130468089
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118277143
14-[4-[5-chloro-2-(4-hydroxytriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 123275426
13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123911868
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123237687
(10R,14S)-14-[4-[5-chloro-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-hexaene-5-carbonitrile
CID 118287451
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-pyrazin-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 118277133
13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5,9-dimethyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 137166832
(6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 126508450
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287571
(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one
CID 135200515
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carboximidamide
CID 123602537

Frequently Asked Questions

What is the IUPAC name of 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The IUPAC name of 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (CID 123156577) is 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.
What is the SMILES notation for 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The canonical SMILES for 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The InChIKey is KLTVLEXPRFRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF4N7O2/c1-17-3-2-4-26(18-9-10-37-24(11-18)21-13-20(33)6-7-23(21)39-30(17)45)42-16-38-25(14-29(42)44)22-12-19(32)5-8-27(22)43-15-28(40-41-43)31(34,35)36/h5-17,26H,2-4H2,1H3,(H,39,45).
What are the key properties of 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one has a molecular weight of 638.03 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is sourced from PubChem (CID 123156577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).