[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C32H32F3N3O4 — CID 140846189

IUPAC[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILES[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCC(C(=O)C5CC(C)(O)C5)CC4(C)C)oc23)CC(F)(F)C1
InChIInChI=1S/C32H32F3N3O4/c1-29(2)13-19(26(39)20-14-30(3,41)15-20)9-10-38(29)28(40)25-12-24-27(42-25)22(31(36-4)16-32(34,35)17-31)11-23(37-24)18-5-7-21(33)8-6-18/h5-8,11-12,19-20,41H,9-10,13-17H2,1-3H3
InChIKeyMUNHUPKEWOQMIA-UHFFFAOYSA-N
MW579.62 g/mol
LogP6.54
Rot. Bonds5

About [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 140846189) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID140846189
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC Name[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILES[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCC(C(=O)C5CC(C)(O)C5)CC4(C)C)oc23)CC(F)(F)C1
InChIInChI=1S/C32H32F3N3O4/c1-29(2)13-19(26(39)20-14-30(3,41)15-20)9-10-38(29)28(40)25-12-24-27(42-25)22(31(36-4)16-32(34,35)17-31)11-23(37-24)18-5-7-21(33)8-6-18/h5-8,11-12,19-20,41H,9-10,13-17H2,1-3H3
InChIKeyMUNHUPKEWOQMIA-UHFFFAOYSA-N
XLogP6.54
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
CID 140846219
(2,2-difluorocyclopropyl)-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 134296542
[7-chloro-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 122573881
4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1,3,3-trimethylpiperazin-2-one
CID 122573910
1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573970
2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one
CID 134296539
tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide
CID 161122641
2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]pyrimidine-5-carboxylic acid
CID 134296806
(2S)-1-[4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one;[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;[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(4-hydroxyoxane-4-carbonyl)-2,2-dimethylpiperazin-1-yl]methanone;[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(oxolan-3-yl)methanone
CID 159864117
[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2R)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
CID 122573991
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
CID 134296865
4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122573933

Frequently Asked Questions

What is the IUPAC name of [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 140846189) is [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is [C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCC(C(=O)C5CC(C)(O)C5)CC4(C)C)oc23)CC(F)(F)C1.
What is the InChIKey of [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is MUNHUPKEWOQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-29(2)13-19(26(39)20-14-30(3,41)15-20)9-10-38(29)28(40)25-12-24-27(42-25)22(31(36-4)16-32(34,35)17-31)11-23(37-24)18-5-7-21(33)8-6-18/h5-8,11-12,19-20,41H,9-10,13-17H2,1-3H3.
What are the key properties of [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 579.62 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(3,3-difluoro-1-isocyanocyclobutyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 140846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).