6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine

C30H25F3N6S — CID 145036137

About 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine

6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine (PubChem CID 145036137) has the molecular formula C30H25F3N6S and a molecular weight of 558.63 g/mol. Its IUPAC name is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine.

Molecular Properties

• Compound Name: 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine
• PubChem CID: 145036137
• Molecular Formula: C30H25F3N6S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.18
• IUPAC Name: 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine
• SMILES: Cc1ccc(-c2cccc3[nH]c(C4=NNCc5c(F)cc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1
• InChI: InChI=1S/C30H25F3N6S/c1-17-5-6-26(40-17)21-3-2-4-25-27(21)37-29(36-25)28-22-10-19(11-24(31)23(22)14-35-38-28)20-9-18(12-34-13-20)15-39-8-7-30(32,33)16-39/h2-6,9-13,35H,7-8,14-16H2,1H3,(H,36,37)
• InChIKey: WSXGCWRBAKVMJB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine?

The IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine (CID 145036137) is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine.

What is the SMILES notation for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine?

The canonical SMILES for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine is Cc1ccc(-c2cccc3[nH]c(C4=NNCc5c(F)cc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1.

What is the InChIKey of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine?

The InChIKey is WSXGCWRBAKVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6S/c1-17-5-6-26(40-17)21-3-2-4-25-27(21)37-29(36-25)28-22-10-19(11-24(31)23(22)14-35-38-28)20-9-18(12-34-13-20)15-39-8-7-30(32,33)16-39/h2-6,9-13,35H,7-8,14-16H2,1H3,(H,36,37).

What are the key properties of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine?

6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine has a molecular weight of 558.63 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-8-fluoro-4-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1,2-dihydrophthalazine is sourced from PubChem (CID 145036137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).