1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H25ClF3N7O — CID 129245613

About 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245613) has the molecular formula C26H25ClF3N7O and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245613
• Molecular Formula: C26H25ClF3N7O
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: Cc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
• InChI: InChI=1S/C26H25ClF3N7O/c1-16-24(27)19(5-7-31-16)18-2-3-20-21(13-18)34-25(33-20)35-22-12-17(4-6-32-22)15-36-8-10-37(11-9-36)23(38)14-26(28,29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H2,32,33,34,35)
• InChIKey: PHIWILIWXXGWTL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245613) is 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl.

What is the InChIKey of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is PHIWILIWXXGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O/c1-16-24(27)19(5-7-31-16)18-2-3-20-21(13-18)34-25(33-20)35-22-12-17(4-6-32-22)15-36-8-10-37(11-9-36)23(38)14-26(28,29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H2,32,33,34,35).

What are the key properties of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 543.98 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).