[4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C29H30F3N5O3 — CID 134302250

About [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134302250) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
• PubChem CID: 134302250
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)oc12
• InChI: InChI=1S/C29H30F3N5O3/c1-27(2,3)19-14-21(17-6-8-18(9-7-17)29(30,31)32)34-22-15-23(40-24(19)22)26(39)37-13-12-36(16-28(37,4)5)25(38)20-10-11-33-35-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,33,35)
• InChIKey: IWHQVYGTIGXMFN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The IUPAC name of [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 134302250) is [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

What is the SMILES notation for [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The canonical SMILES for [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)oc12.

What is the InChIKey of [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The InChIKey is IWHQVYGTIGXMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-27(2,3)19-14-21(17-6-8-18(9-7-17)29(30,31)32)34-22-15-23(40-24(19)22)26(39)37-13-12-36(16-28(37,4)5)25(38)20-10-11-33-35-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,33,35).

What are the key properties of [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

[4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 553.59 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134302250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).