(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

C29H24ClF2N9O4 — CID 136947823

About (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (PubChem CID 136947823) has the molecular formula C29H24ClF2N9O4 and a molecular weight of 636.02 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
• PubChem CID: 136947823
• Molecular Formula: C29H24ClF2N9O4
• Molecular Weight: 636.02 g/mol
• Exact Mass: 635.16
• IUPAC Name: (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
• InChI: InChI=1S/C29H24ClF2N9O4/c1-15-3-2-4-24(20-10-17(7-8-33-20)41-25(35-28(15)43)11-21(37-41)29(44)45)39-14-34-19(12-26(39)42)18-9-16(30)5-6-23(18)40-13-22(27(31)32)36-38-40/h5-15,24,27H,2-4H2,1H3,(H,35,43)(H,44,45)/t15-,24+/m1/s1
• InChIKey: WUFDXPAJYQRJIG-MYYSRTQBSA-N
• XLogP: 4.71
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.02
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?

The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (CID 136947823) is (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.

What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?

The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.

What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?

The InChIKey is WUFDXPAJYQRJIG-MYYSRTQBSA-N. The full InChI is InChI=1S/C29H24ClF2N9O4/c1-15-3-2-4-24(20-10-17(7-8-33-20)41-25(35-28(15)43)11-21(37-41)29(44)45)39-14-34-19(12-26(39)42)18-9-16(30)5-6-23(18)40-13-22(27(31)32)36-38-40/h5-15,24,27H,2-4H2,1H3,(H,35,43)(H,44,45)/t15-,24+/m1/s1.

What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?

(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid has a molecular weight of 636.02 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is sourced from PubChem (CID 136947823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).