(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

C34H25ClF6N8O4 — CID 130468089

About (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

(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 (PubChem CID 130468089) has the molecular formula C34H25ClF6N8O4 and a molecular weight of 759.07 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 130468089
• Molecular Formula: C34H25ClF6N8O4
• Molecular Weight: 759.07 g/mol
• Exact Mass: 758.16
• IUPAC Name: (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
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2ccc(C#N)cc2NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H24ClF3N8O2.C2HF3O2/c1-18-3-2-4-27(20-9-10-38-24(12-20)22-7-5-19(15-37)11-26(22)40-31(18)46)43-17-39-25(14-30(43)45)23-13-21(33)6-8-28(23)44-16-29(41-42-44)32(34,35)36;3-2(4,5)1(6)7/h5-14,16-18,27H,2-4H2,1H3,(H,40,46);(H,6,7)/t18-,27+;/m1./s1
• InChIKey: XCBPTYCVXJXAFL-YUEYQZCLSA-N
• XLogP: 7.08
• TPSA: 168.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.07
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2ccnc(c2)-c2ccc(C#N)cc2NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is XCBPTYCVXJXAFL-YUEYQZCLSA-N. The full InChI is InChI=1S/C32H24ClF3N8O2.C2HF3O2/c1-18-3-2-4-27(20-9-10-38-24(12-20)22-7-5-19(15-37)11-26(22)40-31(18)46)43-17-39-25(14-30(43)45)23-13-21(33)6-8-28(23)44-16-29(41-42-44)32(34,35)36;3-2(4,5)1(6)7/h5-14,16-18,27H,2-4H2,1H3,(H,40,46);(H,6,7)/t18-,27+;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 759.07 g/mol, XLogP of 7.08, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 130468089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).