(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione

C28H24ClF4N7O3 — CID 134519940

IUPAC(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2cc(F)ccc2NC1=O
InChIInChI=1S/C28H24ClF4N7O3/c1-15-3-2-4-23(27(43)34-12-16-9-18(30)6-7-20(16)36-26(15)42)39-14-35-21(11-25(39)41)19-10-17(29)5-8-22(19)40-13-24(37-38-40)28(31,32)33/h5-11,13-15,23H,2-4,12H2,1H3,(H,34,43)(H,36,42)/t15-,23+/m1/s1
InChIKeyQCUOSPSJXQHPDQ-CMJOXMDJSA-N
MW617.99 g/mol
LogP4.92
Rot. Bonds3

About (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione

(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione (PubChem CID 134519940) has the molecular formula C28H24ClF4N7O3 and a molecular weight of 617.99 g/mol. Its IUPAC name is (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione.

Molecular Properties

Compound Name(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione
PubChem CID134519940
Molecular FormulaC28H24ClF4N7O3
Molecular Weight617.99 g/mol
Exact Mass617.16
IUPAC Name(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2cc(F)ccc2NC1=O
InChIInChI=1S/C28H24ClF4N7O3/c1-15-3-2-4-23(27(43)34-12-16-9-18(30)6-7-20(16)36-26(15)42)39-14-35-21(11-25(39)41)19-10-17(29)5-8-22(19)40-13-24(37-38-40)28(31,32)33/h5-11,13-15,23H,2-4,12H2,1H3,(H,34,43)(H,36,42)/t15-,23+/m1/s1
InChIKeyQCUOSPSJXQHPDQ-CMJOXMDJSA-N
XLogP4.92
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione 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 (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione?
The IUPAC name of (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione (CID 134519940) is (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione.
What is the SMILES notation for (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione?
The canonical SMILES for (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2cc(F)ccc2NC1=O.
What is the InChIKey of (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione?
The InChIKey is QCUOSPSJXQHPDQ-CMJOXMDJSA-N. The full InChI is InChI=1S/C28H24ClF4N7O3/c1-15-3-2-4-23(27(43)34-12-16-9-18(30)6-7-20(16)36-26(15)42)39-14-35-21(11-25(39)41)19-10-17(29)5-8-22(19)40-13-24(37-38-40)28(31,32)33/h5-11,13-15,23H,2-4,12H2,1H3,(H,34,43)(H,36,42)/t15-,23+/m1/s1.
What are the key properties of (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione?
(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione has a molecular weight of 617.99 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione is sourced from PubChem (CID 134519940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).