2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C29H32F3N7O — CID 123972686

IUPAC2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NCNCC(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C29H32F3N7O/c30-29(31,32)17-33-18-34-23-2-1-3-25(14-23)38-19-35-26-13-21(6-7-27(26)38)22-15-36-39(16-22)24-8-10-37(11-9-24)28(40)12-20-4-5-20/h1-3,6-7,13-16,19-20,24,33-34H,4-5,8-12,17-18H2
InChIKeySKUPWKIBHJBGFF-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.37
Rot. Bonds9

About 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 123972686) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID123972686
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CC1CC1)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NCNCC(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C29H32F3N7O/c30-29(31,32)17-33-18-34-23-2-1-3-25(14-23)38-19-35-26-13-21(6-7-27(26)38)22-15-36-39(16-22)24-8-10-37(11-9-24)28(40)12-20-4-5-20/h1-3,6-7,13-16,19-20,24,33-34H,4-5,8-12,17-18H2
InChIKeySKUPWKIBHJBGFF-UHFFFAOYSA-N
XLogP5.37
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 123972686) is 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is O=C(CC1CC1)N1CCC(n2cc(-c3ccc4c(c3)ncn4-c3cccc(NCNCC(F)(F)F)c3)cn2)CC1.
What is the InChIKey of 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is SKUPWKIBHJBGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c30-29(31,32)17-33-18-34-23-2-1-3-25(14-23)38-19-35-26-13-21(6-7-27(26)38)22-15-36-39(16-22)24-8-10-37(11-9-24)28(40)12-20-4-5-20/h1-3,6-7,13-16,19-20,24,33-34H,4-5,8-12,17-18H2.
What are the key properties of 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 551.62 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123972686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).