14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid

C30H26ClF2N9O4 — CID 137121366

About 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid

14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid (PubChem CID 137121366) has the molecular formula C30H26ClF2N9O4 and a molecular weight of 650.05 g/mol. Its IUPAC name is 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid
• PubChem CID: 137121366
• Molecular Formula: C30H26ClF2N9O4
• Molecular Weight: 650.05 g/mol
• Exact Mass: 649.18
• IUPAC Name: 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid
• SMILES: CC1CCCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
• InChI: InChI=1S/C30H26ClF2N9O4/c1-16-4-2-3-5-25(21-11-18(8-9-34-21)42-26(36-29(16)44)12-22(38-42)30(45)46)40-15-35-20(13-27(40)43)19-10-17(31)6-7-24(19)41-14-23(28(32)33)37-39-41/h6-16,25,28H,2-5H2,1H3,(H,36,44)(H,45,46)
• InChIKey: VBIZNCNGCYNABY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.05
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid?

The IUPAC name of 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid (CID 137121366) is 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid.

What is the SMILES notation for 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid?

The canonical SMILES for 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid is CC1CCCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.

What is the InChIKey of 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid?

The InChIKey is VBIZNCNGCYNABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N9O4/c1-16-4-2-3-5-25(21-11-18(8-9-34-21)42-26(36-29(16)44)12-22(38-42)30(45)46)40-15-35-20(13-27(40)43)19-10-17(31)6-7-24(19)41-14-23(28(32)33)37-39-41/h6-16,25,28H,2-5H2,1H3,(H,36,44)(H,45,46).

What are the key properties of 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid?

14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid has a molecular weight of 650.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid is sourced from PubChem (CID 137121366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).