6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C29H26F4N4O4 — CID 163650655

IUPAC6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC=CC(C(=O)Nc1cc(NC(=O)c2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C29H26F4N4O4/c1-2-25(37-15-21-8-9-22(16-37)40-21)28(39)36-24-13-20(7-11-26(24)41-29(31,32)33)35-27(38)18-6-10-23(34-14-18)17-4-3-5-19(30)12-17/h2-7,10-14,21-22,25H,1,8-9,15-16H2,(H,35,38)(H,36,39)
InChIKeyILYUOBMGFDEYRU-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.39
Rot. Bonds8

About 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 163650655) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID163650655
Molecular FormulaC29H26F4N4O4
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Name6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC=CC(C(=O)Nc1cc(NC(=O)c2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C29H26F4N4O4/c1-2-25(37-15-21-8-9-22(16-37)40-21)28(39)36-24-13-20(7-11-26(24)41-29(31,32)33)35-27(38)18-6-10-23(34-14-18)17-4-3-5-19(30)12-17/h2-7,10-14,21-22,25H,1,8-9,15-16H2,(H,35,38)(H,36,39)
InChIKeyILYUOBMGFDEYRU-UHFFFAOYSA-N
XLogP5.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 138519541
N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide
CID 123556632
N-[3-amino-4-(trifluoromethoxy)phenyl]-6-phenylpyridine-3-carboxamide
CID 90459921
6-(3-fluorophenyl)-N-phenylpyridine-3-carboxamide
CID 53111120
N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748
6-(3,5-difluorophenyl)-N-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 90459277
N-[6-(3-fluorophenyl)-3-pyridinyl]-2-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 90463129
N-[3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 86299604
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 129021633
N-[3-[[(2R)-2-amino-3,3,3-trifluoropropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 118877652
N-(3-methoxyphenyl)-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 42803007

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 163650655) is 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C=CC(C(=O)Nc1cc(NC(=O)c2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2.
What is the InChIKey of 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ILYUOBMGFDEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O4/c1-2-25(37-15-21-8-9-22(16-37)40-21)28(39)36-24-13-20(7-11-26(24)41-29(31,32)33)35-27(38)18-6-10-23(34-14-18)17-4-3-5-19(30)12-17/h2-7,10-14,21-22,25H,1,8-9,15-16H2,(H,35,38)(H,36,39).
What are the key properties of 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 570.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 163650655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).