[3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C34H31F6N5O — CID 177143097

About [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177143097) has the molecular formula C34H31F6N5O and a molecular weight of 639.64 g/mol. Its IUPAC name is [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177143097
• Molecular Formula: C34H31F6N5O
• Molecular Weight: 639.64 g/mol
• Exact Mass: 639.24
• IUPAC Name: [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: C/C=C/C(F)(F)c1cccc(-c2nn(CC(F)F)c3cc(C(=O)N4CCC(c5nc6ccccc6n5C(C)F)CC4)c(F)cc23)c1
• InChI: InChI=1S/C34H31F6N5O/c1-3-13-34(39,40)23-8-6-7-22(16-23)31-25-17-26(36)24(18-29(25)44(42-31)19-30(37)38)33(46)43-14-11-21(12-15-43)32-41-27-9-4-5-10-28(27)45(32)20(2)35/h3-10,13,16-18,20-21,30H,11-12,14-15,19H2,1-2H3/b13-3+
• InChIKey: YFLYJVCQHBOOPF-QLKAYGNNSA-N
• XLogP: 8.63
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177143097) is [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C/C=C/C(F)(F)c1cccc(-c2nn(CC(F)F)c3cc(C(=O)N4CCC(c5nc6ccccc6n5C(C)F)CC4)c(F)cc23)c1.

What is the InChIKey of [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is YFLYJVCQHBOOPF-QLKAYGNNSA-N. The full InChI is InChI=1S/C34H31F6N5O/c1-3-13-34(39,40)23-8-6-7-22(16-23)31-25-17-26(36)24(18-29(25)44(42-31)19-30(37)38)33(46)43-14-11-21(12-15-43)32-41-27-9-4-5-10-28(27)45(32)20(2)35/h3-10,13,16-18,20-21,30H,11-12,14-15,19H2,1-2H3/b13-3+.

What are the key properties of [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 639.64 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).