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

C23H24F3N7O3 — CID 70683788

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O.C2HF3O2/c1-23-15-2-3-19-18(9-15)27-21(29-19)17-8-13(10-25-20(17)22)14-11-26-28(12-14)16-4-6-24-7-5-16;3-2(4,5)1(6)7/h2-3,8-12,16,23-24H,4-7H2,1H3,(H2,22,25);(H,6,7)
InChIKeyCXNWFRPOIBOQIH-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.93
Rot. Bonds4

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

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 70683788) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID70683788
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O.C2HF3O2/c1-23-15-2-3-19-18(9-15)27-21(29-19)17-8-13(10-25-20(17)22)14-11-26-28(12-14)16-4-6-24-7-5-16;3-2(4,5)1(6)7/h2-3,8-12,16,23-24H,4-7H2,1H3,(H2,22,25);(H,6,7)
InChIKeyCXNWFRPOIBOQIH-UHFFFAOYSA-N
XLogP3.93
TPSA144.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.93
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]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid (CID 70683788) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid is CNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CXNWFRPOIBOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O.C2HF3O2/c1-23-15-2-3-19-18(9-15)27-21(29-19)17-8-13(10-25-20(17)22)14-11-26-28(12-14)16-4-6-24-7-5-16;3-2(4,5)1(6)7/h2-3,8-12,16,23-24H,4-7H2,1H3,(H2,22,25);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 503.49 g/mol, XLogP of 3.93, 4 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]-N-methyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70683788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).