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

C23H23F3N6O4 — CID 70694311

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c1-12-6-19-17(8-18(12)28)26-21(29-19)16-7-13(9-24-20(16)22)14-10-25-27(11-14)15-2-4-23-5-3-15;3-2(4,5)1(6)7/h6-11,15,23,28H,2-5H2,1H3,(H2,22,24);(H,6,7)
InChIKeyHQLOOMBCOVBSAM-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.91
Rot. Bonds3

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

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 70694311) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-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]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
PubChem CID70694311
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O2.C2HF3O2/c1-12-6-19-17(8-18(12)28)26-21(29-19)16-7-13(9-24-20(16)22)14-10-25-27(11-14)15-2-4-23-5-3-15;3-2(4,5)1(6)7/h6-11,15,23,28H,2-5H2,1H3,(H2,22,24);(H,6,7)
InChIKeyHQLOOMBCOVBSAM-UHFFFAOYSA-N
XLogP3.91
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(6-pyrrolidin-1-yl-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 44256277
2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-methyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
CID 70685932
5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70688050
2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
CID 70690083
2-Pyridinamine, 3-(2-benzoxazolyl)-5-[3-methyl-1-(1-methyl-4-piperidinyl)-1H-pyrazol-4-yl]-
CID 42599603
3-(1,3-Benzoxazol-2-yl)-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine
CID 44160137
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-5-amine
CID 44256165
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine
CID 44256167
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-butyl-1,3-benzoxazol-5-amine
CID 44256203
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 44256275
3-(6-Morpholin-4-yl-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44256281
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-(4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 44256314

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-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]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid (CID 70694311) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-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]-6-methyl-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]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid is Cc1cc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2cc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HQLOOMBCOVBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.C2HF3O2/c1-12-6-19-17(8-18(12)28)26-21(29-19)16-7-13(9-24-20(16)22)14-10-25-27(11-14)15-2-4-23-5-3-15;3-2(4,5)1(6)7/h6-11,15,23,28H,2-5H2,1H3,(H2,22,24);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 504.47 g/mol, XLogP of 3.91, 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]-6-methyl-1,3-benzoxazol-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70694311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).