3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide

C32H35F2N3O2 — CID 154683326

IUPAC3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(c5ccnc(C)c5)(CC3)CC4)C(=O)C3CC(F)(F)C3)c2)ccn1
InChIInChI=1S/C32H35F2N3O2/c1-22-16-26(7-15-35-22)31-11-8-30(9-12-31,10-13-31)21-37(29(38)25-19-32(33,34)20-25)27-5-3-4-23(17-27)24-6-14-36-28(18-24)39-2/h3-7,14-18,25H,8-13,19-21H2,1-2H3
InChIKeyWPLDUHLFMDIOIF-UHFFFAOYSA-N
MW531.65 g/mol
LogP7.13
Rot. Bonds7

About 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide (PubChem CID 154683326) has the molecular formula C32H35F2N3O2 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
PubChem CID154683326
Molecular FormulaC32H35F2N3O2
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(c5ccnc(C)c5)(CC3)CC4)C(=O)C3CC(F)(F)C3)c2)ccn1
InChIInChI=1S/C32H35F2N3O2/c1-22-16-26(7-15-35-22)31-11-8-30(9-12-31,10-13-31)21-37(29(38)25-19-32(33,34)20-25)27-5-3-4-23(17-27)24-6-14-36-28(18-24)39-2/h3-7,14-18,25H,8-13,19-21H2,1-2H3
InChIKeyWPLDUHLFMDIOIF-UHFFFAOYSA-N
XLogP7.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473895
4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
CID 155063218
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluoro-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060740
3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154682920
2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473870
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-difluoro-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclopentane-1-carboxamide
CID 155060577
methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate
CID 154683788
N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 142430677
N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 164775914
4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
CID 142431301
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154683657
4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 156773316

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide (CID 154683326) is 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide is COc1cc(-c2cccc(N(CC34CCC(c5ccnc(C)c5)(CC3)CC4)C(=O)C3CC(F)(F)C3)c2)ccn1.
What is the InChIKey of 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is WPLDUHLFMDIOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O2/c1-22-16-26(7-15-35-22)31-11-8-30(9-12-31,10-13-31)21-37(29(38)25-19-32(33,34)20-25)27-5-3-4-23(17-27)24-6-14-36-28(18-24)39-2/h3-7,14-18,25H,8-13,19-21H2,1-2H3.
What are the key properties of 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 154683326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).