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

C25H28F3N7O3 — CID 70688054

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCNc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-2-7-26-17-3-4-20-21(11-17)31-23(29-20)19-10-15(12-27-22(19)24)16-13-28-30(14-16)18-5-8-25-9-6-18;3-2(4,5)1(6)7/h3-4,10-14,18,25-26H,2,5-9H2,1H3,(H2,24,27);(H,6,7)
InChIKeyIOYSFUZMNCKTID-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.72
Rot. Bonds6

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

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 70688054) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
PubChem CID70688054
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCNc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-2-7-26-17-3-4-20-21(11-17)31-23(29-20)19-10-15(12-27-22(19)24)16-13-28-30(14-16)18-5-8-25-9-6-18;3-2(4,5)1(6)7/h3-4,10-14,18,25-26H,2,5-9H2,1H3,(H2,24,27);(H,6,7)
InChIKeyIOYSFUZMNCKTID-UHFFFAOYSA-N
XLogP4.72
TPSA144.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.72
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-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid (CID 70688054) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-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-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid is CCCNc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1.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-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IOYSFUZMNCKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O.C2HF3O2/c1-2-7-26-17-3-4-20-21(11-17)31-23(29-20)19-10-15(12-27-22(19)24)16-13-28-30(14-16)18-5-8-25-9-6-18;3-2(4,5)1(6)7/h3-4,10-14,18,25-26H,2,5-9H2,1H3,(H2,24,27);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 531.54 g/mol, XLogP of 4.72, 6 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-propyl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).