(9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid

C32H30ClF3N8O4 — CID 118277634

About (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid

(9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid (PubChem CID 118277634) has the molecular formula C32H30ClF3N8O4 and a molecular weight of 683.09 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid
• PubChem CID: 118277634
• Molecular Formula: C32H30ClF3N8O4
• Molecular Weight: 683.09 g/mol
• Exact Mass: 682.20
• IUPAC Name: (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid
• SMILES: Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H29ClN8O2.C2HF3O2/c1-18-5-4-6-27(24-11-20(9-10-32-24)29-25(36-30(18)41)14-35-37(29)3)39-17-34-23(13-28(39)40)22-12-21(31)7-8-26(22)38-15-19(2)33-16-38;3-2(4,5)1(6)7/h7-18,27H,4-6H2,1-3H3,(H,36,41);(H,6,7)/t18-,27+;/m1./s1
• InChIKey: BVMAFQQWRCSORV-YUEYQZCLSA-N
• XLogP: 5.83
• TPSA: 149.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid?

The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid (CID 118277634) is (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid?

The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid is Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid?

The InChIKey is BVMAFQQWRCSORV-YUEYQZCLSA-N. The full InChI is InChI=1S/C30H29ClN8O2.C2HF3O2/c1-18-5-4-6-27(24-11-20(9-10-32-24)29-25(36-30(18)41)14-35-37(29)3)39-17-34-23(13-28(39)40)22-12-21(31)7-8-26(22)38-15-19(2)33-16-38;3-2(4,5)1(6)7/h7-18,27H,4-6H2,1-3H3,(H,36,41);(H,6,7)/t18-,27+;/m1./s1.

What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid?

(9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid has a molecular weight of 683.09 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).