2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid

C20H22F4N4O2S — CID 71089997

IUPAC2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nn(-c2ncc(C3CCNCC3)s2)c2c(F)cccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4S.C2HF3O2/c1-11(2)16-13-4-3-5-14(19)17(13)23(22-16)18-21-10-15(24-18)12-6-8-20-9-7-12;3-2(4,5)1(6)7/h3-5,10-12,20H,6-9H2,1-2H3;(H,6,7)
InChIKeyNQZWJNSZJPQIMC-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.84
Rot. Bonds3

About 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid

2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 71089997) has the molecular formula C20H22F4N4O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID71089997
Molecular FormulaC20H22F4N4O2S
Molecular Weight458.48 g/mol
Exact Mass458.14
IUPAC Name2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nn(-c2ncc(C3CCNCC3)s2)c2c(F)cccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4S.C2HF3O2/c1-11(2)16-13-4-3-5-14(19)17(13)23(22-16)18-21-10-15(24-18)12-6-8-20-9-7-12;3-2(4,5)1(6)7/h3-5,10-12,20H,6-9H2,1-2H3;(H,6,7)
InChIKeyNQZWJNSZJPQIMC-UHFFFAOYSA-N
XLogP4.84
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 71089997) is 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid is CC(C)c1nn(-c2ncc(C3CCNCC3)s2)c2c(F)cccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NQZWJNSZJPQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4S.C2HF3O2/c1-11(2)16-13-4-3-5-14(19)17(13)23(22-16)18-21-10-15(24-18)12-6-8-20-9-7-12;3-2(4,5)1(6)7/h3-5,10-12,20H,6-9H2,1-2H3;(H,6,7).
What are the key properties of 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71089997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).