2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid

C25H28F3N7O3 — CID 70688052

IUPAC2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-14(2)28-19-4-3-5-20-21(19)31-23(29-20)18-10-15(11-26-22(18)24)16-12-27-30(13-16)17-6-8-25-9-7-17;3-2(4,5)1(6)7/h3-5,10-14,17,25,28H,6-9H2,1-2H3,(H2,24,26);(H,6,7)
InChIKeyWBGQBUYDSRMRCH-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.71
Rot. Bonds5

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 70688052) 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-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid
PubChem CID70688052
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7O.C2HF3O2/c1-14(2)28-19-4-3-5-20-21(19)31-23(29-20)18-10-15(11-26-22(18)24)16-12-27-30(13-16)17-6-8-25-9-7-17;3-2(4,5)1(6)7/h3-5,10-14,17,25,28H,6-9H2,1-2H3,(H2,24,26);(H,6,7)
InChIKeyWBGQBUYDSRMRCH-UHFFFAOYSA-N
XLogP4.71
TPSA144.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.71
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
3-(5-Chloro-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44256053
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
5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(5-pyrrolidin-1-yl-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 44256238
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 44256275

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid (CID 70688052) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-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-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid is CC(C)Nc1cccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12.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-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WBGQBUYDSRMRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O.C2HF3O2/c1-14(2)28-19-4-3-5-20-21(19)31-23(29-20)18-10-15(11-26-22(18)24)16-12-27-30(13-16)17-6-8-25-9-7-17;3-2(4,5)1(6)7/h3-5,10-14,17,25,28H,6-9H2,1-2H3,(H2,24,26);(H,6,7).
What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid?
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 531.54 g/mol, XLogP of 4.71, 5 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-propan-2-yl-1,3-benzoxazol-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70688052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).