(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

C31H24ClF5N8O4 — CID 118277525

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118277525) has the molecular formula C31H24ClF5N8O4 and a molecular weight of 703.03 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118277525
• Molecular Formula: C31H24ClF5N8O4
• Molecular Weight: 703.03 g/mol
• Exact Mass: 702.15
• IUPAC Name: (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2nn(-c3cncnc3)cc2NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H23ClF2N8O2.C2HF3O2/c1-16-3-2-4-24(39-15-36-22(10-25(39)41)26-20(31)6-5-19(30)27(26)32)21-9-17(7-8-35-21)28-23(37-29(16)42)13-40(38-28)18-11-33-14-34-12-18;3-2(4,5)1(6)7/h5-16,24H,2-4H2,1H3,(H,37,42);(H,6,7)/t16-,24+;/m1./s1
• InChIKey: GVGQUADVUACXLI-AUALFVNHSA-N
• XLogP: 5.86
• TPSA: 157.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (CID 118277525) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2nn(-c3cncnc3)cc2NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is GVGQUADVUACXLI-AUALFVNHSA-N. The full InChI is InChI=1S/C29H23ClF2N8O2.C2HF3O2/c1-16-3-2-4-24(39-15-36-22(10-25(39)41)26-20(31)6-5-19(30)27(26)32)21-9-17(7-8-35-21)28-23(37-29(16)42)13-40(38-28)18-11-33-14-34-12-18;3-2(4,5)1(6)7/h5-16,24H,2-4H2,1H3,(H,37,42);(H,6,7)/t16-,24+;/m1./s1.

What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 703.03 g/mol, XLogP of 5.86, 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-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-4-pyrimidin-5-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).