3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C23H21BrF3N5O3 — CID 67521088

IUPAC3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1oc2ccccc2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20BrN5O.C2HF3O2/c22-19-16-3-1-2-4-18(16)28-20(19)17-9-13(10-25-21(17)23)14-11-26-27(12-14)15-5-7-24-8-6-15;3-2(4,5)1(6)7/h1-4,9-12,15,24H,5-8H2,(H2,23,25);(H,6,7)
InChIKeyIMZJUPFGEQBSLX-UHFFFAOYSA-N
MW552.35 g/mol
LogP5.26
Rot. Bonds3

About 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67521088) has the molecular formula C23H21BrF3N5O3 and a molecular weight of 552.35 g/mol. Its IUPAC name is 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67521088
Molecular FormulaC23H21BrF3N5O3
Molecular Weight552.35 g/mol
Exact Mass551.08
IUPAC Name3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1oc2ccccc2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20BrN5O.C2HF3O2/c22-19-16-3-1-2-4-18(16)28-20(19)17-9-13(10-25-21(17)23)14-11-26-27(12-14)15-5-7-24-8-6-15;3-2(4,5)1(6)7/h1-4,9-12,15,24H,5-8H2,(H2,23,25);(H,6,7)
InChIKeyIMZJUPFGEQBSLX-UHFFFAOYSA-N
XLogP5.26
TPSA119.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methyl-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 67521585
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N,N-dimethyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
CID 72724696
3-[7-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70683786
3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 72725555
tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67520782
3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
CID 67520854
3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
CID 67521182
3-(4-amino-2-fluorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;tert-butyl formate
CID 146424723
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 118227135
3-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]isoquinolin-5-ol
CID 67521356
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 118110200
3-[7-amino-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-2-yl]-6H-thieno[2,3-c]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 86662418

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 67521088) is 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1oc2ccccc2c1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IMZJUPFGEQBSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O.C2HF3O2/c22-19-16-3-1-2-4-18(16)28-20(19)17-9-13(10-25-21(17)23)14-11-26-27(12-14)15-5-7-24-8-6-15;3-2(4,5)1(6)7/h1-4,9-12,15,24H,5-8H2,(H2,23,25);(H,6,7).
What are the key properties of 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 552.35 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67521088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).