(9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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

C28H22Cl2F3N9O2 — CID 118277268

IUPAC(9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H22Cl2F3N9O2/c1-14-3-2-4-20(17-9-15(7-8-34-17)26-19(37-27(14)44)11-36-42(26)28(32)33)40-13-35-18(10-23(40)43)24-21(6-5-16(29)25(24)31)41-12-22(30)38-39-41/h5-14,20,28H,2-4H2,1H3,(H,37,44)/t14-,20+/m1/s1
InChIKeyLERXBYCOXQYXPS-VLIAUNLRSA-N
MW644.45 g/mol
LogP5.94
Rot. Bonds4

About (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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-chlorotriazol-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 118277268) has the molecular formula C28H22Cl2F3N9O2 and a molecular weight of 644.45 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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-chlorotriazol-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 CID118277268
Molecular FormulaC28H22Cl2F3N9O2
Molecular Weight644.45 g/mol
Exact Mass643.12
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H22Cl2F3N9O2/c1-14-3-2-4-20(17-9-15(7-8-34-17)26-19(37-27(14)44)11-36-42(26)28(32)33)40-13-35-18(10-23(40)43)24-21(6-5-16(29)25(24)31)41-12-22(30)38-39-41/h5-14,20,28H,2-4H2,1H3,(H,37,44)/t14-,20+/m1/s1
InChIKeyLERXBYCOXQYXPS-VLIAUNLRSA-N
XLogP5.94
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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-chlorotriazol-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 118277268) is (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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-chlorotriazol-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-chlorotriazol-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(Cl)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-chlorotriazol-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 LERXBYCOXQYXPS-VLIAUNLRSA-N. The full InChI is InChI=1S/C28H22Cl2F3N9O2/c1-14-3-2-4-20(17-9-15(7-8-34-17)26-19(37-27(14)44)11-36-42(26)28(32)33)40-13-35-18(10-23(40)43)24-21(6-5-16(29)25(24)31)41-12-22(30)38-39-41/h5-14,20,28H,2-4H2,1H3,(H,37,44)/t14-,20+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-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-chlorotriazol-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 644.45 g/mol, XLogP of 5.94, 4 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-chlorotriazol-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 118277268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).