(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H18F3N7OS — CID 118969475

IUPAC(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N7OS/c25-24(26,27)16-3-1-2-15(12-16)18-4-5-19-20(29-18)34(17-8-11-33(19)13-17)23(35)30-22-32-31-21(36-22)14-6-9-28-10-7-14/h1-7,9-10,12,17H,8,11,13H2,(H,30,32,35)/t17-/m0/s1
InChIKeyOLQOCQOHZYNBGI-KRWDZBQOSA-N
MW509.52 g/mol
LogP5.31
Rot. Bonds3

About (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969475) has the molecular formula C24H18F3N7OS and a molecular weight of 509.52 g/mol. Its IUPAC name is (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969475
Molecular FormulaC24H18F3N7OS
Molecular Weight509.52 g/mol
Exact Mass509.12
IUPAC Name(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H18F3N7OS/c25-24(26,27)16-3-1-2-15(12-16)18-4-5-19-20(29-18)34(17-8-11-33(19)13-17)23(35)30-22-32-31-21(36-22)14-6-9-28-10-7-14/h1-7,9-10,12,17H,8,11,13H2,(H,30,32,35)/t17-/m0/s1
InChIKeyOLQOCQOHZYNBGI-KRWDZBQOSA-N
XLogP5.31
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969475) is (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1nnc(-c2ccncc2)s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OLQOCQOHZYNBGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18F3N7OS/c25-24(26,27)16-3-1-2-15(12-16)18-4-5-19-20(29-18)34(17-8-11-33(19)13-17)23(35)30-22-32-31-21(36-22)14-6-9-28-10-7-14/h1-7,9-10,12,17H,8,11,13H2,(H,30,32,35)/t17-/m0/s1.
What are the key properties of (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).