N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide

C27H24FN7O2 — CID 72725289

IUPACN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1
InChIInChI=1S/C27H24FN7O2/c28-19-3-1-16(2-4-19)26(36)33-20-5-6-23-24(12-20)37-27(34-23)22-11-17(13-31-25(22)29)18-14-32-35(15-18)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10H2,(H2,29,31)(H,33,36)
InChIKeyXMPOFQWNHXAUKI-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.65
Rot. Bonds5

About N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide

N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide (PubChem CID 72725289) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide
PubChem CID72725289
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1
InChIInChI=1S/C27H24FN7O2/c28-19-3-1-16(2-4-19)26(36)33-20-5-6-23-24(12-20)37-27(34-23)22-11-17(13-31-25(22)29)18-14-32-35(15-18)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10H2,(H2,29,31)(H,33,36)
InChIKeyXMPOFQWNHXAUKI-UHFFFAOYSA-N
XLogP4.65
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide (CID 72725289) is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1.
What is the InChIKey of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide?
The InChIKey is XMPOFQWNHXAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-19-3-1-16(2-4-19)26(36)33-20-5-6-23-24(12-20)37-27(34-23)22-11-17(13-31-25(22)29)18-14-32-35(15-18)21-7-9-30-10-8-21/h1-6,11-15,21,30H,7-10H2,(H2,29,31)(H,33,36).
What are the key properties of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide?
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide has a molecular weight of 497.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-fluorobenzamide is sourced from PubChem (CID 72725289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).