1-[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H22ClF4N7O — CID 129245292

About 1-[4-[[2-[[6-(3-chloro-5-fluoro-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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245292) has the molecular formula C25H22ClF4N7O and a molecular weight of 547.94 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-chloro-5-fluoro-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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245292
• Molecular Formula: C25H22ClF4N7O
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C25H22ClF4N7O/c26-17-12-31-13-18(27)23(17)16-1-2-19-20(10-16)34-24(33-19)35-21-9-15(3-4-32-21)14-36-5-7-37(8-6-36)22(38)11-25(28,29)30/h1-4,9-10,12-13H,5-8,11,14H2,(H2,32,33,34,35)
• InChIKey: LGLMCUOLEZFVPM-UHFFFAOYSA-N
• XLogP: 5.15
• 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	547.94
LogP ≤ 5	5.15
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-5-fluoro-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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245292) is 1-[4-[[2-[[6-(3-chloro-5-fluoro-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-5-fluoro-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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1.

What is the InChIKey of 1-[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is LGLMCUOLEZFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O/c26-17-12-31-13-18(27)23(17)16-1-2-19-20(10-16)34-24(33-19)35-21-9-15(3-4-32-21)14-36-5-7-37(8-6-36)22(38)11-25(28,29)30/h1-4,9-10,12-13H,5-8,11,14H2,(H2,32,33,34,35).

What are the key properties of 1-[4-[[2-[[6-(3-chloro-5-fluoro-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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 547.94 g/mol, XLogP of 5.15, 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-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).