4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide

C22H22FN6O2+ — CID 135566357

IUPAC4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1
InChIKeyAKIIIZOJWRPEPQ-UHFFFAOYSA-O
MW421.46 g/mol
LogP1.76
Rot. Bonds5

About 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide

4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide (PubChem CID 135566357) has the molecular formula C22H22FN6O2+ and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
PubChem CID135566357
Molecular FormulaC22H22FN6O2+
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1
InChIKeyAKIIIZOJWRPEPQ-UHFFFAOYSA-O
XLogP1.76
TPSA100.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide (CID 135566357) is 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide is O=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is AKIIIZOJWRPEPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1.
What are the key properties of 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 421.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 135566357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).