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

C28H30ClF3N8O — CID 129261351

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

1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261351) has the molecular formula C28H30ClF3N8O and a molecular weight of 587.05 g/mol. Its IUPAC name is 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261351
• Molecular Formula: C28H30ClF3N8O
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.22
• IUPAC Name: 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5(Cl)CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C28H30ClF3N8O/c1-18(38-8-10-39(11-9-38)25(41)14-28(30,31)32)19-4-7-33-24(13-19)37-26-35-22-3-2-20(12-23(22)36-26)21-15-34-40(16-21)17-27(29)5-6-27/h2-4,7,12-13,15-16,18H,5-6,8-11,14,17H2,1H3,(H2,33,35,36,37)
• InChIKey: WIPYYGVJMFILKH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261351) is 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

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

The canonical SMILES for 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5(Cl)CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is WIPYYGVJMFILKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O/c1-18(38-8-10-39(11-9-38)25(41)14-28(30,31)32)19-4-7-33-24(13-19)37-26-35-22-3-2-20(12-23(22)36-26)21-15-34-40(16-21)17-27(29)5-6-27/h2-4,7,12-13,15-16,18H,5-6,8-11,14,17H2,1H3,(H2,33,35,36,37).

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

1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 587.05 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[[6-[1-[(1-chlorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).