4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C26H26FN7O — CID 155597367

IUPAC4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCC(CN)c1ccc(C#N)cc1.Cn1cc(-c2ccc(NC(=O)Cc3cncc(F)c3)nc2)cn1
InChIInChI=1S/C16H14FN5O.C10H12N2/c1-22-10-13(8-20-22)12-2-3-15(19-7-12)21-16(23)5-11-4-14(17)9-18-6-11;1-8(6-11)10-4-2-9(7-12)3-5-10/h2-4,6-10H,5H2,1H3,(H,19,21,23);2-5,8H,6,11H2,1H3
InChIKeyBQCLBNACHXXAHC-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.82
Rot. Bonds6

About 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 155597367) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
PubChem CID155597367
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCC(CN)c1ccc(C#N)cc1.Cn1cc(-c2ccc(NC(=O)Cc3cncc(F)c3)nc2)cn1
InChIInChI=1S/C16H14FN5O.C10H12N2/c1-22-10-13(8-20-22)12-2-3-15(19-7-12)21-16(23)5-11-4-14(17)9-18-6-11;1-8(6-11)10-4-2-9(7-12)3-5-10/h2-4,6-10H,5H2,1H3,(H,19,21,23);2-5,8H,6,11H2,1H3
InChIKeyBQCLBNACHXXAHC-UHFFFAOYSA-N
XLogP3.82
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The IUPAC name of 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 155597367) is 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is CC(CN)c1ccc(C#N)cc1.Cn1cc(-c2ccc(NC(=O)Cc3cncc(F)c3)nc2)cn1.
What is the InChIKey of 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The InChIKey is BQCLBNACHXXAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O.C10H12N2/c1-22-10-13(8-20-22)12-2-3-15(19-7-12)21-16(23)5-11-4-14(17)9-18-6-11;1-8(6-11)10-4-2-9(7-12)3-5-10/h2-4,6-10H,5H2,1H3,(H,19,21,23);2-5,8H,6,11H2,1H3.
What are the key properties of 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 471.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 155597367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).