(9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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

C30H26ClF3N8O4S — CID 118277247

About (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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-(thiadiazol-4-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 118277247) has the molecular formula C30H26ClF3N8O4S and a molecular weight of 687.10 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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-(thiadiazol-4-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: 118277247
• Molecular Formula: C30H26ClF3N8O4S
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.14
• IUPAC Name: (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-c3csnn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25ClN8O2S.C2HF3O2/c1-16-4-3-5-25(22-10-17(8-9-30-22)27-23(33-28(16)39)13-32-36(27)2)37-15-31-21(12-26(37)38)20-11-18(29)6-7-19(20)24-14-40-35-34-24;3-2(4,5)1(6)7/h6-16,25H,3-5H2,1-2H3,(H,33,39);(H,6,7)/t16-,25+;/m1./s1
• InChIKey: MAGUZTRKJDJJHR-VUJIODJZSA-N
• XLogP: 5.86
• TPSA: 157.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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-(thiadiazol-4-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 118277247) is (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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-(thiadiazol-4-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-(thiadiazol-4-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 C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-c3csnn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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 MAGUZTRKJDJJHR-VUJIODJZSA-N. The full InChI is InChI=1S/C28H25ClN8O2S.C2HF3O2/c1-16-4-3-5-25(22-10-17(8-9-30-22)27-23(33-28(16)39)13-32-36(27)2)37-15-31-21(12-26(37)38)20-11-18(29)6-7-19(20)24-14-40-35-34-24;3-2(4,5)1(6)7/h6-16,25H,3-5H2,1-2H3,(H,33,39);(H,6,7)/t16-,25+;/m1./s1.

What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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-(thiadiazol-4-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 687.10 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[5-chloro-2-(thiadiazol-4-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 118277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).