N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

C21H21FN7O2+ — CID 163227848

IUPACN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(NC1=N[NH2+]C(c2nc3ccc(F)cc3[nH]2)=C1)c1ccc(N2CCC(O)CC2)nc1
InChIInChI=1S/C21H20FN7O2/c22-13-2-3-15-16(9-13)25-20(24-15)17-10-18(28-27-17)26-21(31)12-1-4-19(23-11-12)29-7-5-14(30)6-8-29/h1-4,9-11,14,30H,5-8H2,(H,24,25)(H2,26,27,28,31)/p+1
InChIKeyXMKAGRCVXTWNRK-UHFFFAOYSA-O
MW422.44 g/mol
LogP0.72
Rot. Bonds3

About N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 163227848) has the molecular formula C21H21FN7O2+ and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
PubChem CID163227848
Molecular FormulaC21H21FN7O2+
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC NameN-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(NC1=N[NH2+]C(c2nc3ccc(F)cc3[nH]2)=C1)c1ccc(N2CCC(O)CC2)nc1
InChIInChI=1S/C21H20FN7O2/c22-13-2-3-15-16(9-13)25-20(24-15)17-10-18(28-27-17)26-21(31)12-1-4-19(23-11-12)29-7-5-14(30)6-8-29/h1-4,9-11,14,30H,5-8H2,(H,24,25)(H2,26,27,28,31)/p+1
InChIKeyXMKAGRCVXTWNRK-UHFFFAOYSA-O
XLogP0.72
TPSA123.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(6-bromo-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
CID 163227977
1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-ol
CID 71078479
6-fluoro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-benzimidazole
CID 130271324
3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
CID 71110433
2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110532
N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide
CID 71110605
6-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxypyridine-3-carboxylic acid
CID 71110369
N-(6-fluoro-1,3-benzothiazol-2-yl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 18143056
N-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 143254630
N-[2-(2,5-dimethylpyrazol-3-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 135453096
4-fluoro-N-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]benzamide
CID 175939067
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
CID 163228324

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide (CID 163227848) is N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide is O=C(NC1=N[NH2+]C(c2nc3ccc(F)cc3[nH]2)=C1)c1ccc(N2CCC(O)CC2)nc1.
What is the InChIKey of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is XMKAGRCVXTWNRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20FN7O2/c22-13-2-3-15-16(9-13)25-20(24-15)17-10-18(28-27-17)26-21(31)12-1-4-19(23-11-12)29-7-5-14(30)6-8-29/h1-4,9-11,14,30H,5-8H2,(H,24,25)(H2,26,27,28,31)/p+1.
What are the key properties of N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide?
N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-1-ium-3-yl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 163227848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).