cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C29H32F2N8O — CID 129261346

About cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129261346) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129261346
• Molecular Formula: C29H32F2N8O
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C29H32F2N8O/c1-18(37-8-10-38(11-9-37)27(40)19-2-3-19)20-6-7-32-26(13-20)36-28-34-24-5-4-21(12-25(24)35-28)22-15-33-39(16-22)17-23-14-29(23,30)31/h4-7,12-13,15-16,18-19,23H,2-3,8-11,14,17H2,1H3,(H2,32,34,35,36)
• InChIKey: NHRUGZORKMDFQB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129261346) is cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5(F)F)c4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The InChIKey is NHRUGZORKMDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-18(37-8-10-38(11-9-37)27(40)19-2-3-19)20-6-7-32-26(13-20)36-28-34-24-5-4-21(12-25(24)35-28)22-15-33-39(16-22)17-23-14-29(23,30)31/h4-7,12-13,15-16,18-19,23H,2-3,8-11,14,17H2,1H3,(H2,32,34,35,36).

What are the key properties of cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 546.63 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[1-[2-[[6-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129261346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).