2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid

C24H25F3N6O4 — CID 70696393

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c(C)c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O2.C2HF3O2/c1-12-7-18-19(13(2)20(12)29)27-22(30-18)17-8-14(9-25-21(17)23)15-10-26-28(11-15)16-3-5-24-6-4-16;3-2(4,5)1(6)7/h7-11,16,24,29H,3-6H2,1-2H3,(H2,23,25);(H,6,7)
InChIKeyBXVGIUVMSFXLOL-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.22
Rot. Bonds3

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 70696393) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
PubChem CID70696393
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c(C)c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O2.C2HF3O2/c1-12-7-18-19(13(2)20(12)29)27-22(30-18)17-8-14(9-25-21(17)23)15-10-26-28(11-15)16-3-5-24-6-4-16;3-2(4,5)1(6)7/h7-11,16,24,29H,3-6H2,1-2H3,(H2,23,25);(H,6,7)
InChIKeyBXVGIUVMSFXLOL-UHFFFAOYSA-N
XLogP4.22
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid (CID 70696393) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid is Cc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c(C)c1O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is BXVGIUVMSFXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.C2HF3O2/c1-12-7-18-19(13(2)20(12)29)27-22(30-18)17-8-14(9-25-21(17)23)15-10-26-28(11-15)16-3-5-24-6-4-16;3-2(4,5)1(6)7/h7-11,16,24,29H,3-6H2,1-2H3,(H2,23,25);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 518.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-4,6-dimethyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70696393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).