(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one

C33H27ClF3N11O3 — CID 135200515

IUPAC(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one
SMILESC[C@@H]1CCCC[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/C33H27ClF3N11O3/c1-18-4-2-3-5-27(24-10-19(8-9-38-24)31-25(41-32(18)51)15-47(44-31)21-12-29(49)43-40-14-21)46-17-39-23(13-30(46)50)22-11-20(34)6-7-26(22)48-16-28(42-45-48)33(35,36)37/h6-18,27H,2-5H2,1H3,(H,41,51)(H,43,49)/t18-,27+/m1/s1
InChIKeyCVBXIPHVDJLPTM-CLYVBNDRSA-N
MW718.10 g/mol
LogP5.23
Rot. Bonds4

About (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one

(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one (PubChem CID 135200515) has the molecular formula C33H27ClF3N11O3 and a molecular weight of 718.10 g/mol. Its IUPAC name is (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one.

Molecular Properties

Compound Name(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one
PubChem CID135200515
Molecular FormulaC33H27ClF3N11O3
Molecular Weight718.10 g/mol
Exact Mass717.19
IUPAC Name(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one
SMILESC[C@@H]1CCCC[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/C33H27ClF3N11O3/c1-18-4-2-3-5-27(24-10-19(8-9-38-24)31-25(41-32(18)51)15-47(44-31)21-12-29(49)43-40-14-21)46-17-39-23(13-30(46)50)22-11-20(34)6-7-26(22)48-16-28(42-45-48)33(35,36)37/h6-18,27H,2-5H2,1H3,(H,41,51)(H,43,49)/t18-,27+/m1/s1
InChIKeyCVBXIPHVDJLPTM-CLYVBNDRSA-N
XLogP5.23
TPSA171.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.10
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one?
The IUPAC name of (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one (CID 135200515) is (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one.
What is the SMILES notation for (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one?
The canonical SMILES for (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one is C[C@@H]1CCCC[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,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one?
The InChIKey is CVBXIPHVDJLPTM-CLYVBNDRSA-N. The full InChI is InChI=1S/C33H27ClF3N11O3/c1-18-4-2-3-5-27(24-10-19(8-9-38-24)31-25(41-32(18)51)15-47(44-31)21-12-29(49)43-40-14-21)46-17-39-23(13-30(46)50)22-11-20(34)6-7-26(22)48-16-28(42-45-48)33(35,36)37/h6-18,27H,2-5H2,1H3,(H,41,51)(H,43,49)/t18-,27+/m1/s1.
What are the key properties of (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one?
(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one has a molecular weight of 718.10 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one is sourced from PubChem (CID 135200515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).