6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde

C31H26ClF3N8O2 — CID 123514077

About 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde (PubChem CID 123514077) has the molecular formula C31H26ClF3N8O2 and a molecular weight of 635.05 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde
• PubChem CID: 123514077
• Molecular Formula: C31H26ClF3N8O2
• Molecular Weight: 635.05 g/mol
• Exact Mass: 634.18
• IUPAC Name: 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde
• SMILES: CC1CCCC(N2C=NC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=C(C=O)C2)c2cncc(c2)-c2ccncc2NC1=O
• InChI: InChI=1S/C31H26ClF3N8O2/c1-18-3-2-4-26(20-9-19(11-37-12-20)23-7-8-36-13-25(23)39-30(18)45)42-14-21(16-44)29(38-17-42)24-10-22(32)5-6-27(24)43-15-28(40-41-43)31(33,34)35/h5-13,15-18,26H,2-4,14H2,1H3,(H,39,45)
• InChIKey: HWFXQFBYSVJBOM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 118.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde?

The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde (CID 123514077) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde.

What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde?

The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde is CC1CCCC(N2C=NC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=C(C=O)C2)c2cncc(c2)-c2ccncc2NC1=O.

What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde?

The InChIKey is HWFXQFBYSVJBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N8O2/c1-18-3-2-4-26(20-9-19(11-37-12-20)23-7-8-36-13-25(23)39-30(18)45)42-14-21(16-44)29(38-17-42)24-10-22(32)5-6-27(24)43-15-28(40-41-43)31(33,34)35/h5-13,15-18,26H,2-4,14H2,1H3,(H,39,45).

What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde?

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde has a molecular weight of 635.05 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-(10-methyl-9-oxo-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-4H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 123514077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).