(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C20H15ClF3N7O — CID 90456156

IUPAC(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCOc1ccnc(-c2nnc3n2C[C@H](C)n2c(-c4cccc(C(F)(F)F)c4Cl)nnc2-3)c1
InChIInChI=1S/C20H15ClF3N7O/c1-10-9-30-17(14-8-11(32-2)6-7-25-14)27-28-18(30)19-29-26-16(31(10)19)12-4-3-5-13(15(12)21)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyFHDLATMFIVUBPT-JTQLQIEISA-N
MW461.84 g/mol
LogP4.52
Rot. Bonds3

About (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 90456156) has the molecular formula C20H15ClF3N7O and a molecular weight of 461.84 g/mol. Its IUPAC name is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID90456156
Molecular FormulaC20H15ClF3N7O
Molecular Weight461.84 g/mol
Exact Mass461.10
IUPAC Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCOc1ccnc(-c2nnc3n2C[C@H](C)n2c(-c4cccc(C(F)(F)F)c4Cl)nnc2-3)c1
InChIInChI=1S/C20H15ClF3N7O/c1-10-9-30-17(14-8-11(32-2)6-7-25-14)27-28-18(30)19-29-26-16(31(10)19)12-4-3-5-13(15(12)21)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyFHDLATMFIVUBPT-JTQLQIEISA-N
XLogP4.52
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 90456156) is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is COc1ccnc(-c2nnc3n2C[C@H](C)n2c(-c4cccc(C(F)(F)F)c4Cl)nnc2-3)c1.
What is the InChIKey of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is FHDLATMFIVUBPT-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15ClF3N7O/c1-10-9-30-17(14-8-11(32-2)6-7-25-14)27-28-18(30)19-29-26-16(31(10)19)12-4-3-5-13(15(12)21)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 461.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(4-methoxy-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 90456156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).