cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C27H29F3N8O — CID 129245348

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

cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245348) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 129245348
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(C1CCC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cnn(CC(F)(F)F)c5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C27H29F3N8O/c28-27(29,30)17-38-16-21(14-32-38)20-4-5-22-23(13-20)34-26(33-22)35-24-12-18(6-7-31-24)15-36-8-10-37(11-9-36)25(39)19-2-1-3-19/h4-7,12-14,16,19H,1-3,8-11,15,17H2,(H2,31,33,34,35)
• InChIKey: XYTWMHXMPMLVPH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245348) is cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cnn(CC(F)(F)F)c5)cc4[nH]3)c2)CC1.

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

The InChIKey is XYTWMHXMPMLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c28-27(29,30)17-38-16-21(14-32-38)20-4-5-22-23(13-20)34-26(33-22)35-24-12-18(6-7-31-24)15-36-8-10-37(11-9-36)25(39)19-2-1-3-19/h4-7,12-14,16,19H,1-3,8-11,15,17H2,(H2,31,33,34,35).

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

cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 538.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).