tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C34H45ClF2N8O2 — CID 137490154

About tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 137490154) has the molecular formula C34H45ClF2N8O2 and a molecular weight of 671.24 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 137490154
• Molecular Formula: C34H45ClF2N8O2
• Molecular Weight: 671.24 g/mol
• Exact Mass: 670.33
• IUPAC Name: tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CCCCCCC(C)(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H45ClF2N8O2/c1-23(43-16-18-44(19-17-43)32(46)47-33(2,3)4)24-12-14-38-28(20-24)41-31-40-27-11-10-26(29(35)30(27)42-31)25-21-39-45(22-25)15-9-7-6-8-13-34(5,36)37/h10-12,14,20-23H,6-9,13,15-19H2,1-5H3,(H2,38,40,41,42)
• InChIKey: CMFBPBCWRBTHOY-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 137490154) is tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CCCCCCC(C)(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is CMFBPBCWRBTHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClF2N8O2/c1-23(43-16-18-44(19-17-43)32(46)47-33(2,3)4)24-12-14-38-28(20-24)41-31-40-27-11-10-26(29(35)30(27)42-31)25-21-39-45(22-25)15-9-7-6-8-13-34(5,36)37/h10-12,14,20-23H,6-9,13,15-19H2,1-5H3,(H2,38,40,41,42).

What are the key properties of tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 671.24 g/mol, XLogP of 8.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[4-chloro-5-[1-(7,7-difluorooctyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 137490154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).