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

C24H22ClF3N8O — CID 129245566

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

1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245566) has the molecular formula C24H22ClF3N8O and a molecular weight of 530.94 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-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-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245566
• Molecular Formula: C24H22ClF3N8O
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-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(-c5cnc(Cl)cn5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C24H22ClF3N8O/c25-20-13-30-19(12-31-20)16-1-2-17-18(10-16)33-23(32-17)34-21-9-15(3-4-29-21)14-35-5-7-36(8-6-35)22(37)11-24(26,27)28/h1-4,9-10,12-13H,5-8,11,14H2,(H2,29,32,33,34)
• InChIKey: BDFCSQLOECBFNW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-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-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245566) is 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-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-(5-chloropyrazin-2-yl)-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-(5-chloropyrazin-2-yl)-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(-c5cnc(Cl)cn5)cc4[nH]3)c2)CC1.

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

The InChIKey is BDFCSQLOECBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N8O/c25-20-13-30-19(12-31-20)16-1-2-17-18(10-16)33-23(32-17)34-21-9-15(3-4-29-21)14-35-5-7-36(8-6-35)22(37)11-24(26,27)28/h1-4,9-10,12-13H,5-8,11,14H2,(H2,29,32,33,34).

What are the key properties of 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 530.94 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(5-chloropyrazin-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).