(10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid

C34H28Cl2F5N7O5 — CID 126739726

About (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid

(10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid (PubChem CID 126739726) has the molecular formula C34H28Cl2F5N7O5 and a molecular weight of 780.54 g/mol. Its IUPAC name is (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid
• PubChem CID: 126739726
• Molecular Formula: C34H28Cl2F5N7O5
• Molecular Weight: 780.54 g/mol
• Exact Mass: 779.14
• IUPAC Name: (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2ccc(C(F)(F)CO)cc2NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H27Cl2F2N7O3.C2HF3O2/c1-18-3-2-4-28(26-11-19(9-10-37-26)22-7-5-20(32(35,36)16-44)12-25(22)39-31(18)46)42-17-38-24(14-30(42)45)23-13-21(33)6-8-27(23)43-15-29(34)40-41-43;3-2(4,5)1(6)7/h5-15,17-18,28,44H,2-4,16H2,1H3,(H,39,46);(H,6,7)/t18-,28+;/m1./s1
• InChIKey: FNISEVZSFKGVKK-ZCQCUBGDSA-N
• XLogP: 6.93
• TPSA: 165.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.54
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid (CID 126739726) is (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2ccc(C(F)(F)CO)cc2NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid?

The InChIKey is FNISEVZSFKGVKK-ZCQCUBGDSA-N. The full InChI is InChI=1S/C32H27Cl2F2N7O3.C2HF3O2/c1-18-3-2-4-28(26-11-19(9-10-37-26)22-7-5-20(32(35,36)16-44)12-25(22)39-31(18)46)42-17-38-24(14-30(42)45)23-13-21(33)6-8-27(23)43-15-29(34)40-41-43;3-2(4,5)1(6)7/h5-15,17-18,28,44H,2-4,16H2,1H3,(H,39,46);(H,6,7)/t18-,28+;/m1./s1.

What are the key properties of (10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid?

(10R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid has a molecular weight of 780.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 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-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-5-(1,1-difluoro-2-hydroxyethyl)-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126739726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).