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

C27H31F3N8O2 — CID 129245563

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

1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245563) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-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-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245563
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: 1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCOc1c(-c2cnn(CC)c2)ccc2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc12
• InChI: InChI=1S/C27H31F3N8O2/c1-3-38-17-19(15-32-38)20-5-6-21-24(25(20)40-4-2)35-26(33-21)34-22-13-18(7-8-31-22)16-36-9-11-37(12-10-36)23(39)14-27(28,29)30/h5-8,13,15,17H,3-4,9-12,14,16H2,1-2H3,(H2,31,33,34,35)
• InChIKey: FJQZSPONWBUZCT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-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-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245563) is 1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-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-[[4-ethoxy-5-(1-ethylpyrazol-4-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-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCOc1c(-c2cnn(CC)c2)ccc2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc12.

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

The InChIKey is FJQZSPONWBUZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-3-38-17-19(15-32-38)20-5-6-21-24(25(20)40-4-2)35-26(33-21)34-22-13-18(7-8-31-22)16-36-9-11-37(12-10-36)23(39)14-27(28,29)30/h5-8,13,15,17H,3-4,9-12,14,16H2,1-2H3,(H2,31,33,34,35).

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

1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 556.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[4-ethoxy-5-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).