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

C19H13ClF3N7 — CID 90455880

IUPAC(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(-c3ccccn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C19H13ClF3N7/c1-10-9-29-16(13-7-2-3-8-24-13)26-27-17(29)18-28-25-15(30(10)18)11-5-4-6-12(14(11)20)19(21,22)23/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyQAWWLDXHANLVNZ-JTQLQIEISA-N
MW431.81 g/mol
LogP4.51
Rot. Bonds2

About (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 90455880) has the molecular formula C19H13ClF3N7 and a molecular weight of 431.81 g/mol. Its IUPAC name is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID90455880
Molecular FormulaC19H13ClF3N7
Molecular Weight431.81 g/mol
Exact Mass431.09
IUPAC Name(7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(-c3ccccn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21
InChIInChI=1S/C19H13ClF3N7/c1-10-9-29-16(13-7-2-3-8-24-13)26-27-17(29)18-28-25-15(30(10)18)11-5-4-6-12(14(11)20)19(21,22)23/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyQAWWLDXHANLVNZ-JTQLQIEISA-N
XLogP4.51
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 90455880) is (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is C[C@H]1Cn2c(-c3ccccn3)nnc2-c2nnc(-c3cccc(C(F)(F)F)c3Cl)n21.
What is the InChIKey of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is QAWWLDXHANLVNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13ClF3N7/c1-10-9-29-16(13-7-2-3-8-24-13)26-27-17(29)18-28-25-15(30(10)18)11-5-4-6-12(14(11)20)19(21,22)23/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-pyridin-2-yl-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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 431.81 g/mol, XLogP of 4.51, 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]-7-methyl-10-pyridin-2-yl-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 90455880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).