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

C19H12ClF4N7 — CID 90456140

IUPAC(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(-c3ccc(F)cn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C19H12ClF4N7/c1-9-8-30-16(13-6-5-10(21)7-25-13)27-28-17(30)18-29-26-15(31(9)18)11-3-2-4-12(14(11)20)19(22,23)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyBUQWIZXBSIQSFB-VIFPVBQESA-N
MW449.80 g/mol
LogP4.65
Rot. Bonds2

About (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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-(5-fluoro-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 90456140) has the molecular formula C19H12ClF4N7 and a molecular weight of 449.80 g/mol. Its IUPAC name is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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-(5-fluoro-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID90456140
Molecular FormulaC19H12ClF4N7
Molecular Weight449.80 g/mol
Exact Mass449.08
IUPAC Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(-c3ccc(F)cn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C19H12ClF4N7/c1-9-8-30-16(13-6-5-10(21)7-25-13)27-28-17(30)18-29-26-15(31(9)18)11-3-2-4-12(14(11)20)19(22,23)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyBUQWIZXBSIQSFB-VIFPVBQESA-N
XLogP4.65
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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-(5-fluoro-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-(5-fluoro-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 90456140) is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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-(5-fluoro-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-(5-fluoro-2-pyridinyl)-7-methyl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is C[C@H]1Cn2c(-c3ccc(F)cn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21.
What is the InChIKey of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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 BUQWIZXBSIQSFB-VIFPVBQESA-N. The full InChI is InChI=1S/C19H12ClF4N7/c1-9-8-30-16(13-6-5-10(21)7-25-13)27-28-17(30)18-29-26-15(31(9)18)11-3-2-4-12(14(11)20)19(22,23)24/h2-7,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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-(5-fluoro-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 449.80 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-10-(5-fluoro-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 90456140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).