(9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H23ClF5N9O2 — CID 118277514

About (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277514) has the molecular formula C29H23ClF5N9O2 and a molecular weight of 660.01 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 118277514
• Molecular Formula: C29H23ClF5N9O2
• Molecular Weight: 660.01 g/mol
• Exact Mass: 659.16
• IUPAC Name: (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C(F)F)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
• InChI: InChI=1S/C29H23ClF5N9O2/c1-14-3-2-4-21(17-9-15(7-8-36-17)26-19(39-28(14)46)11-38-44(26)29(34)35)42-13-37-18(10-23(42)45)24-22(6-5-16(30)25(24)31)43-12-20(27(32)33)40-41-43/h5-14,21,27,29H,2-4H2,1H3,(H,39,46)/t14-,21+/m1/s1
• InChIKey: VNKOJCQBDWLADC-SZNDQCEHSA-N
• XLogP: 6.22
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277514) is (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

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

The canonical SMILES for (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C(F)F)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.

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

The InChIKey is VNKOJCQBDWLADC-SZNDQCEHSA-N. The full InChI is InChI=1S/C29H23ClF5N9O2/c1-14-3-2-4-21(17-9-15(7-8-36-17)26-19(39-28(14)46)11-38-44(26)29(34)35)42-13-37-18(10-23(42)45)24-22(6-5-16(30)25(24)31)43-12-20(27(32)33)40-41-43/h5-14,21,27,29H,2-4H2,1H3,(H,39,46)/t14-,21+/m1/s1.

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

(9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 660.01 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 118277514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).