3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole

C23H19F3N6S — CID 126692870

IUPAC3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@@H]3CCC4(C2)[C@H]3N4c2nc3c(-c4cc(F)c(F)c(F)c4)cccn3n2)sn1
InChIInChI=1S/C23H19F3N6S/c1-12-7-18(33-29-12)30-10-13-4-5-23(11-30)20(13)32(23)22-27-21-15(3-2-6-31(21)28-22)14-8-16(24)19(26)17(25)9-14/h2-3,6-9,13,20H,4-5,10-11H2,1H3/t13-,20-,23?,32?/m0/s1
InChIKeyVKOIZWCUDJLRIZ-ZYXXAFQVSA-N
MW468.51 g/mol
LogP4.44
Rot. Bonds3

About 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole

3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole (PubChem CID 126692870) has the molecular formula C23H19F3N6S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole
PubChem CID126692870
Molecular FormulaC23H19F3N6S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@@H]3CCC4(C2)[C@H]3N4c2nc3c(-c4cc(F)c(F)c(F)c4)cccn3n2)sn1
InChIInChI=1S/C23H19F3N6S/c1-12-7-18(33-29-12)30-10-13-4-5-23(11-30)20(13)32(23)22-27-21-15(3-2-6-31(21)28-22)14-8-16(24)19(26)17(25)9-14/h2-3,6-9,13,20H,4-5,10-11H2,1H3/t13-,20-,23?,32?/m0/s1
InChIKeyVKOIZWCUDJLRIZ-ZYXXAFQVSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole?
The IUPAC name of 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole (CID 126692870) is 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole.
What is the SMILES notation for 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole?
The canonical SMILES for 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole is Cc1cc(N2C[C@@H]3CCC4(C2)[C@H]3N4c2nc3c(-c4cc(F)c(F)c(F)c4)cccn3n2)sn1.
What is the InChIKey of 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole?
The InChIKey is VKOIZWCUDJLRIZ-ZYXXAFQVSA-N. The full InChI is InChI=1S/C23H19F3N6S/c1-12-7-18(33-29-12)30-10-13-4-5-23(11-30)20(13)32(23)22-27-21-15(3-2-6-31(21)28-22)14-8-16(24)19(26)17(25)9-14/h2-3,6-9,13,20H,4-5,10-11H2,1H3/t13-,20-,23?,32?/m0/s1.
What are the key properties of 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole?
3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole has a molecular weight of 468.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5S,6S)-7-[8-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonan-3-yl]-1,2-thiazole is sourced from PubChem (CID 126692870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).