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

C33H29ClF3N7O4 — CID 118278005

About (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 118278005) has the molecular formula C33H29ClF3N7O4 and a molecular weight of 680.09 g/mol. Its IUPAC name is (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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: 118278005
• Molecular Formula: C33H29ClF3N7O4
• Molecular Weight: 680.09 g/mol
• Exact Mass: 679.19
• IUPAC Name: (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-c3ccccn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H28ClN7O2.C2HF3O2/c1-19-6-5-8-28(26-14-20(11-13-34-26)30-27(37-31(19)41)17-36-38(30)2)39-18-35-25(16-29(39)40)23-15-21(32)9-10-22(23)24-7-3-4-12-33-24;3-2(4,5)1(6)7/h3-4,7,9-19,28H,5-6,8H2,1-2H3,(H,37,41);(H,6,7)/t19-,28+;/m1./s1
• InChIKey: MFROTXFWGAYSIQ-FXSNLZNLSA-N
• XLogP: 6.40
• TPSA: 144.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.09
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 118278005) is (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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-c3ccccn3)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-pyridin-2-ylphenyl)-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 MFROTXFWGAYSIQ-FXSNLZNLSA-N. The full InChI is InChI=1S/C31H28ClN7O2.C2HF3O2/c1-19-6-5-8-28(26-14-20(11-13-34-26)30-27(37-31(19)41)17-36-38(30)2)39-18-35-25(16-29(39)40)23-15-21(32)9-10-22(23)24-7-3-4-12-33-24;3-2(4,5)1(6)7/h3-4,7,9-19,28H,5-6,8H2,1-2H3,(H,37,41);(H,6,7)/t19-,28+;/m1./s1.

What are the key properties of (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 680.09 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-(5-chloro-2-pyridin-2-ylphenyl)-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 118278005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).