(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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

C30H26ClF6N5O5 — CID 126618032

About (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 126618032) has the molecular formula C30H26ClF6N5O5 and a molecular weight of 686.01 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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: 126618032
• Molecular Formula: C30H26ClF6N5O5
• Molecular Weight: 686.01 g/mol
• Exact Mass: 685.15
• IUPAC Name: (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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](n2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25ClF3N5O3.C2HF3O2/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30;3-2(4,5)1(6)7/h6-15,21,28H,3-5H2,1-2H3,(H,35,39);(H,6,7)/t15-,21+;/m1./s1
• InChIKey: ZCKFOUJRJBLFSJ-WSZABJOTSA-N
• XLogP: 6.69
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.01
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 126618032) is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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](n2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 ZCKFOUJRJBLFSJ-WSZABJOTSA-N. The full InChI is InChI=1S/C28H25ClF3N5O3.C2HF3O2/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30;3-2(4,5)1(6)7/h6-15,21,28H,3-5H2,1-2H3,(H,35,39);(H,6,7)/t15-,21+;/m1./s1.

What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 686.01 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxo-1-pyridinyl]-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 126618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).