13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H23Cl2F3N8O2 — CID 118277126

IUPAC13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)C(n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCC1F
InChIInChI=1S/C29H23Cl2F3N8O2/c1-15-20(32)6-8-23(16-3-2-4-17(9-16)27-22(37-28(15)44)12-36-42(27)29(33)34)40-14-35-21(11-26(40)43)19-10-18(30)5-7-24(19)41-13-25(31)38-39-41/h2-5,7,9-15,20,23,29H,6,8H2,1H3,(H,37,44)
InChIKeyUTBUNKZVFWYZIO-UHFFFAOYSA-N
MW643.46 g/mol
LogP6.35
Rot. Bonds4

About 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277126) has the molecular formula C29H23Cl2F3N8O2 and a molecular weight of 643.46 g/mol. Its IUPAC name is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277126
Molecular FormulaC29H23Cl2F3N8O2
Molecular Weight643.46 g/mol
Exact Mass642.13
IUPAC Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)C(n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCC1F
InChIInChI=1S/C29H23Cl2F3N8O2/c1-15-20(32)6-8-23(16-3-2-4-17(9-16)27-22(37-28(15)44)12-36-42(27)29(33)34)40-14-35-21(11-26(40)43)19-10-18(30)5-7-24(19)41-13-25(31)38-39-41/h2-5,7,9-15,20,23,29H,6,8H2,1H3,(H,37,44)
InChIKeyUTBUNKZVFWYZIO-UHFFFAOYSA-N
XLogP6.35
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277126) is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1C(=O)Nc2cnn(C(F)F)c2-c2cccc(c2)C(n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCC1F.
What is the InChIKey of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is UTBUNKZVFWYZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N8O2/c1-15-20(32)6-8-23(16-3-2-4-17(9-16)27-22(37-28(15)44)12-36-42(27)29(33)34)40-14-35-21(11-26(40)43)19-10-18(30)5-7-24(19)41-13-25(31)38-39-41/h2-5,7,9-15,20,23,29H,6,8H2,1H3,(H,37,44).
What are the key properties of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 643.46 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 118277126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).