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

C29H35F3N8O2 — CID 129245227

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

1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129245227) has the molecular formula C29H35F3N8O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129245227
• Molecular Formula: C29H35F3N8O2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.28
• IUPAC Name: 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCn1cc(-c2ccc3[nH]c(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2OCC(C)C)cn1
• InChI: InChI=1S/C29H35F3N8O2/c1-4-40-17-21(15-34-40)22-5-6-23-26(27(22)42-18-19(2)3)37-28(35-23)36-24-13-20(7-8-33-24)16-38-9-11-39(12-10-38)25(41)14-29(30,31)32/h5-8,13,15,17,19H,4,9-12,14,16,18H2,1-3H3,(H2,33,35,36,37)
• InChIKey: QFIUCRNNDVLGNT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129245227) is 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-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-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCn1cc(-c2ccc3[nH]c(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2OCC(C)C)cn1.

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

The InChIKey is QFIUCRNNDVLGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O2/c1-4-40-17-21(15-34-40)22-5-6-23-26(27(22)42-18-19(2)3)37-28(35-23)36-24-13-20(7-8-33-24)16-38-9-11-39(12-10-38)25(41)14-29(30,31)32/h5-8,13,15,17,19H,4,9-12,14,16,18H2,1-3H3,(H2,33,35,36,37).

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

1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 584.65 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129245227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).