5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride

C23H23Cl2F2N5O2 — CID 140857232

About 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride

5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride (PubChem CID 140857232) has the molecular formula C23H23Cl2F2N5O2 and a molecular weight of 510.37 g/mol. Its IUPAC name is 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride
• PubChem CID: 140857232
• Molecular Formula: C23H23Cl2F2N5O2
• Molecular Weight: 510.37 g/mol
• Exact Mass: 509.12
• IUPAC Name: 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]cc(-c2cc(F)c(CO)c(F)c2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1
• InChI: InChI=1S/C23H21F2N5O2.2ClH/c24-18-8-13(9-19(25)17(18)12-31)14-7-16(23(32)27-11-14)22-28-20-2-1-15(10-21(20)29-22)30-5-3-26-4-6-30;;/h1-2,7-11,26,31H,3-6,12H2,(H,27,32)(H,28,29);2*1H
• InChIKey: NMBOUVVFEHINCV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 97.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride?

The IUPAC name of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride (CID 140857232) is 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride.

What is the SMILES notation for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride?

The canonical SMILES for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride is Cl.Cl.O=c1[nH]cc(-c2cc(F)c(CO)c(F)c2)cc1-c1nc2ccc(N3CCNCC3)cc2[nH]1.

What is the InChIKey of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride?

The InChIKey is NMBOUVVFEHINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2.2ClH/c24-18-8-13(9-19(25)17(18)12-31)14-7-16(23(32)27-11-14)22-28-20-2-1-15(10-21(20)29-22)30-5-3-26-4-6-30;;/h1-2,7-11,26,31H,3-6,12H2,(H,27,32)(H,28,29);2*1H.

What are the key properties of 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride?

5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride has a molecular weight of 510.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;dihydrochloride is sourced from PubChem (CID 140857232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).