8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H20F7N7S — CID 163908193

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1=NC(N2CC[C@H](Nc3nc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cccn4n3)[C@@H](F)C2)SN1
InChIInChI=1S/C22H20F7N7S/c1-11-30-20(37-34-11)35-6-4-17(16(23)10-35)31-19-32-18-15(3-2-5-36(18)33-19)12-7-13(21(24,25)26)9-14(8-12)22(27,28)29/h2-3,5,7-9,16-17,20H,4,6,10H2,1H3,(H,30,34)(H,31,33)/t16-,17-,20?/m0/s1
InChIKeyQPUJAVYKFKAJNO-NBJLRHFZSA-N
MW547.50 g/mol
LogP5.21
Rot. Bonds4

About 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 163908193) has the molecular formula C22H20F7N7S and a molecular weight of 547.50 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID163908193
Molecular FormulaC22H20F7N7S
Molecular Weight547.50 g/mol
Exact Mass547.14
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1=NC(N2CC[C@H](Nc3nc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cccn4n3)[C@@H](F)C2)SN1
InChIInChI=1S/C22H20F7N7S/c1-11-30-20(37-34-11)35-6-4-17(16(23)10-35)31-19-32-18-15(3-2-5-36(18)33-19)12-7-13(21(24,25)26)9-14(8-12)22(27,28)29/h2-3,5,7-9,16-17,20H,4,6,10H2,1H3,(H,30,34)(H,31,33)/t16-,17-,20?/m0/s1
InChIKeyQPUJAVYKFKAJNO-NBJLRHFZSA-N
XLogP5.21
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 159963403
8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 163923355
8-(3,4-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67341538
N-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 143916076
8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398073
N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane
CID 177156240
1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 59198950
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551263
N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 121468449
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134
8-(3,4-dichlorophenyl)-N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398083
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550795

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 163908193) is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC1=NC(N2CC[C@H](Nc3nc4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cccn4n3)[C@@H](F)C2)SN1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is QPUJAVYKFKAJNO-NBJLRHFZSA-N. The full InChI is InChI=1S/C22H20F7N7S/c1-11-30-20(37-34-11)35-6-4-17(16(23)10-35)31-19-32-18-15(3-2-5-36(18)33-19)12-7-13(21(24,25)26)9-14(8-12)22(27,28)29/h2-3,5,7-9,16-17,20H,4,6,10H2,1H3,(H,30,34)(H,31,33)/t16-,17-,20?/m0/s1.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 547.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-fluoro-1-(3-methyl-2,5-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 163908193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).