5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid

C18H19BrF3N5O3 — CID 166308578

IUPAC5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CCCN(Cc3cn4cccc(Br)c4n3)C2)[nH][nH]1
InChIInChI=1S/C16H18BrN5O.C2HF3O2/c17-13-4-2-6-22-10-12(18-16(13)22)9-21-5-1-3-11(8-21)14-7-15(23)20-19-14;3-2(4,5)1(6)7/h2,4,6-7,10-11H,1,3,5,8-9H2,(H2,19,20,23);(H,6,7)
InChIKeyZMPSDWGSEDBXDC-UHFFFAOYSA-N
MW490.28 g/mol
LogP3.13
Rot. Bonds3

About 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid

5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 166308578) has the molecular formula C18H19BrF3N5O3 and a molecular weight of 490.28 g/mol. Its IUPAC name is 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID166308578
Molecular FormulaC18H19BrF3N5O3
Molecular Weight490.28 g/mol
Exact Mass489.06
IUPAC Name5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CCCN(Cc3cn4cccc(Br)c4n3)C2)[nH][nH]1
InChIInChI=1S/C16H18BrN5O.C2HF3O2/c17-13-4-2-6-22-10-12(18-16(13)22)9-21-5-1-3-11(8-21)14-7-15(23)20-19-14;3-2(4,5)1(6)7/h2,4,6-7,10-11H,1,3,5,8-9H2,(H2,19,20,23);(H,6,7)
InChIKeyZMPSDWGSEDBXDC-UHFFFAOYSA-N
XLogP3.13
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid (CID 166308578) is 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(C2CCCN(Cc3cn4cccc(Br)c4n3)C2)[nH][nH]1.
What is the InChIKey of 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZMPSDWGSEDBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O.C2HF3O2/c17-13-4-2-6-22-10-12(18-16(13)22)9-21-5-1-3-11(8-21)14-7-15(23)20-19-14;3-2(4,5)1(6)7/h2,4,6-7,10-11H,1,3,5,8-9H2,(H2,19,20,23);(H,6,7).
What are the key properties of 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 490.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166308578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).