4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C24H21F4N7O2S — CID 134279104

IUPAC4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1cc(-c2nnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)s2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN7S.C2HF3O2/c23-16-3-1-2-15-17-11-25-12-30(17)20(19(15)16)13-5-8-29(9-6-13)22-28-27-21(31-22)14-4-7-26-18(24)10-14;3-2(4,5)1(6)7/h1-4,7,10-13,20H,5-6,8-9H2,(H2,24,26);(H,6,7)
InChIKeyWJIWFNPYVNHBKR-UHFFFAOYSA-N
MW547.54 g/mol
LogP4.64
Rot. Bonds3

About 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 134279104) has the molecular formula C24H21F4N7O2S and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID134279104
Molecular FormulaC24H21F4N7O2S
Molecular Weight547.54 g/mol
Exact Mass547.14
IUPAC Name4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1cc(-c2nnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)s2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN7S.C2HF3O2/c23-16-3-1-2-15-17-11-25-12-30(17)20(19(15)16)13-5-8-29(9-6-13)22-28-27-21(31-22)14-4-7-26-18(24)10-14;3-2(4,5)1(6)7/h1-4,7,10-13,20H,5-6,8-9H2,(H2,24,26);(H,6,7)
InChIKeyWJIWFNPYVNHBKR-UHFFFAOYSA-N
XLogP4.64
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-methylbenzamide
CID 145172553
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 158385617
2-fluoro-4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]benzonitrile
CID 122650593
2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine
CID 134462576
6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650477
4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
CID 122650502
2-[4-[4-[4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol
CID 122650490
methyl 2-[4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexyl]acetate
CID 134291911
6-fluoro-5-[1-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650516
6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole
CID 163446592
(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 90256727
6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 134291828

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 134279104) is 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1cc(-c2nnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)s2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WJIWFNPYVNHBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7S.C2HF3O2/c23-16-3-1-2-15-17-11-25-12-30(17)20(19(15)16)13-5-8-29(9-6-13)22-28-27-21(31-22)14-4-7-26-18(24)10-14;3-2(4,5)1(6)7/h1-4,7,10-13,20H,5-6,8-9H2,(H2,24,26);(H,6,7).
What are the key properties of 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 547.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).