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

C32H25ClF3N11O3 — CID 118277499

IUPAC(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-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(-c3cn[nH]c(=O)c3)cc2NC1=O
InChIInChI=1S/C32H25ClF3N11O3/c1-17-3-2-4-26(23-9-18(7-8-37-23)30-24(40-31(17)50)14-46(43-30)20-11-28(48)42-39-13-20)45-16-38-22(12-29(45)49)21-10-19(33)5-6-25(21)47-15-27(41-44-47)32(34,35)36/h5-17,26H,2-4H2,1H3,(H,40,50)(H,42,48)/t17-,26+/m1/s1
InChIKeySUZNILPRPTXTQB-QUGAMOGWSA-N
MW704.07 g/mol
LogP4.84
Rot. Bonds4

About (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 118277499) has the molecular formula C32H25ClF3N11O3 and a molecular weight of 704.07 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-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
PubChem CID118277499
Molecular FormulaC32H25ClF3N11O3
Molecular Weight704.07 g/mol
Exact Mass703.18
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-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(-c3cn[nH]c(=O)c3)cc2NC1=O
InChIInChI=1S/C32H25ClF3N11O3/c1-17-3-2-4-26(23-9-18(7-8-37-23)30-24(40-31(17)50)14-46(43-30)20-11-28(48)42-39-13-20)45-16-38-22(12-29(45)49)21-10-19(33)5-6-25(21)47-15-27(41-44-47)32(34,35)36/h5-17,26H,2-4H2,1H3,(H,40,50)(H,42,48)/t17-,26+/m1/s1
InChIKeySUZNILPRPTXTQB-QUGAMOGWSA-N
XLogP4.84
TPSA171.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.07
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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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-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 118277499) is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-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(-c3cn[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-(6-oxo-1H-pyridazin-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 SUZNILPRPTXTQB-QUGAMOGWSA-N. The full InChI is InChI=1S/C32H25ClF3N11O3/c1-17-3-2-4-26(23-9-18(7-8-37-23)30-24(40-31(17)50)14-46(43-30)20-11-28(48)42-39-13-20)45-16-38-22(12-29(45)49)21-10-19(33)5-6-25(21)47-15-27(41-44-47)32(34,35)36/h5-17,26H,2-4H2,1H3,(H,40,50)(H,42,48)/t17-,26+/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-(6-oxo-1H-pyridazin-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-(6-oxo-1H-pyridazin-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 704.07 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 12 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-(6-oxo-1H-pyridazin-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 118277499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).