2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

C27H23F4N5O3 — CID 166949394

About 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (PubChem CID 166949394) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
• PubChem CID: 166949394
• Molecular Formula: C27H23F4N5O3
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)nc2c(C3CCN(C(=O)/C=C/C(F)(F)F)CC3)c[nH]n12
• InChI: InChI=1S/C27H23F4N5O3/c28-18-3-7-20(8-4-18)39-19-5-1-17(2-6-19)23-24(25(32)38)36-26(34-23)21(15-33-36)16-10-13-35(14-11-16)22(37)9-12-27(29,30)31/h1-9,12,15-16,33H,10-11,13-14H2,(H2,32,38)/b12-9+
• InChIKey: LQNWLPCMZRMKLB-FMIVXFBMSA-N
• XLogP: 5.18
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (CID 166949394) is 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.

What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)nc2c(C3CCN(C(=O)/C=C/C(F)(F)F)CC3)c[nH]n12.

What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?

The InChIKey is LQNWLPCMZRMKLB-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c28-18-3-7-20(8-4-18)39-19-5-1-17(2-6-19)23-24(25(32)38)36-26(34-23)21(15-33-36)16-10-13-35(14-11-16)22(37)9-12-27(29,30)31/h1-9,12,15-16,33H,10-11,13-14H2,(H2,32,38)/b12-9+.

What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?

2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenoxy)phenyl]-7-[1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-4-yl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 166949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).