(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

C33H26ClF3N10O3 — CID 118277194

IUPAC(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2nn(-c3cc[nH]c(=O)c3)cc2NC1=O
InChIInChI=1S/C33H26ClF3N10O3/c1-18-3-2-4-27(24-11-19(7-9-38-24)31-25(41-32(18)50)15-46(43-31)21-8-10-39-29(48)13-21)45-17-40-23(14-30(45)49)22-12-20(34)5-6-26(22)47-16-28(42-44-47)33(35,36)37/h5-18,27H,2-4H2,1H3,(H,39,48)(H,41,50)/t18-,27+/m1/s1
InChIKeyFCBQDWOXGCWFKQ-CLYVBNDRSA-N
MW703.09 g/mol
LogP5.45
Rot. Bonds4

About (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 118277194) has the molecular formula C33H26ClF3N10O3 and a molecular weight of 703.09 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
PubChem CID118277194
Molecular FormulaC33H26ClF3N10O3
Molecular Weight703.09 g/mol
Exact Mass702.18
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2nn(-c3cc[nH]c(=O)c3)cc2NC1=O
InChIInChI=1S/C33H26ClF3N10O3/c1-18-3-2-4-27(24-11-19(7-9-38-24)31-25(41-32(18)50)15-46(43-31)21-8-10-39-29(48)13-21)45-17-40-23(14-30(45)49)22-12-20(34)5-6-26(22)47-16-28(42-44-47)33(35,36)37/h5-18,27H,2-4H2,1H3,(H,39,48)(H,41,50)/t18-,27+/m1/s1
InChIKeyFCBQDWOXGCWFKQ-CLYVBNDRSA-N
XLogP5.45
TPSA158.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.09
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 118277194) is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2nn(-c3cc[nH]c(=O)c3)cc2NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The InChIKey is FCBQDWOXGCWFKQ-CLYVBNDRSA-N. The full InChI is InChI=1S/C33H26ClF3N10O3/c1-18-3-2-4-27(24-11-19(7-9-38-24)31-25(41-32(18)50)15-46(43-31)21-8-10-39-29(48)13-21)45-17-40-23(14-30(45)49)22-12-20(34)5-6-26(22)47-16-28(42-44-47)33(35,36)37/h5-18,27H,2-4H2,1H3,(H,39,48)(H,41,50)/t18-,27+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one has a molecular weight of 703.09 g/mol, XLogP of 5.45, 4 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-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(2-oxo-1H-pyridin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is sourced from PubChem (CID 118277194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).