17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one

C31H24Cl2F2N8O2 — CID 123634494

About 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one

17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one (PubChem CID 123634494) has the molecular formula C31H24Cl2F2N8O2 and a molecular weight of 649.49 g/mol. Its IUPAC name is 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one.

Molecular Properties

• Compound Name: 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one
• PubChem CID: 123634494
• Molecular Formula: C31H24Cl2F2N8O2
• Molecular Weight: 649.49 g/mol
• Exact Mass: 648.14
• IUPAC Name: 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one
• SMILES: O=C1Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)CCN2CCCC12
• InChI: InChI=1S/C31H24Cl2F2N8O2/c32-20-4-6-25(43-15-27(33)39-40-43)29(30(20)35)23-14-28(44)42(16-37-23)24-8-11-41-10-1-2-26(41)31(45)38-21-5-3-18(34)13-19(21)17-7-9-36-22(24)12-17/h3-7,9,12-16,24,26H,1-2,8,10-11H2,(H,38,45)
• InChIKey: XFYFSYBWJPIHSB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one?

The IUPAC name of 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one (CID 123634494) is 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one.

What is the SMILES notation for 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one?

The canonical SMILES for 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one is O=C1Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)CCN2CCCC12.

What is the InChIKey of 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one?

The InChIKey is XFYFSYBWJPIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F2N8O2/c32-20-4-6-25(43-15-27(33)39-40-43)29(30(20)35)23-14-28(44)42(16-37-23)24-8-11-41-10-1-2-26(41)31(45)38-21-5-3-18(34)13-19(21)17-7-9-36-22(24)12-17/h3-7,9,12-16,24,26H,1-2,8,10-11H2,(H,38,45).

What are the key properties of 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one?

17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one has a molecular weight of 649.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one is sourced from PubChem (CID 123634494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).