[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

C30H31F4N3O4 — CID 134296525

IUPAC[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)oc23)CC1
InChIInChI=1S/C30H31F4N3O4/c1-27(2)16-36(25(38)18-14-29(40,15-18)30(32,33)34)10-11-37(27)26(39)23-13-22-24(41-23)20(28(3)8-9-28)12-21(35-22)17-4-6-19(31)7-5-17/h4-7,12-13,18,40H,8-11,14-16H2,1-3H3
InChIKeyRTIVGWXVFAXUAQ-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.45
Rot. Bonds4

About [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone

[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 134296525) has the molecular formula C30H31F4N3O4 and a molecular weight of 573.59 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
PubChem CID134296525
Molecular FormulaC30H31F4N3O4
Molecular Weight573.59 g/mol
Exact Mass573.23
IUPAC Name[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)oc23)CC1
InChIInChI=1S/C30H31F4N3O4/c1-27(2)16-36(25(38)18-14-29(40,15-18)30(32,33)34)10-11-37(27)26(39)23-13-22-24(41-23)20(28(3)8-9-28)12-21(35-22)17-4-6-19(31)7-5-17/h4-7,12-13,18,40H,8-11,14-16H2,1-3H3
InChIKeyRTIVGWXVFAXUAQ-UHFFFAOYSA-N
XLogP5.45
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone (CID 134296525) is [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5CC(O)(C(F)(F)F)C5)CC4(C)C)oc23)CC1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?
The InChIKey is RTIVGWXVFAXUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N3O4/c1-27(2)16-36(25(38)18-14-29(40,15-18)30(32,33)34)10-11-37(27)26(39)23-13-22-24(41-23)20(28(3)8-9-28)12-21(35-22)17-4-6-19(31)7-5-17/h4-7,12-13,18,40H,8-11,14-16H2,1-3H3.
What are the key properties of [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone?
[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 573.59 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 134296525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).