(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H22FN3O — CID 176763924

IUPAC(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ccccn1
InChIInChI=1S/C20H22FN3O/c1-12-7-14-10-15(8-12)24(14)20(25)23-19-11-16(13(2)9-17(19)21)18-5-3-4-6-22-18/h3-6,9,11-12,14-15H,7-8,10H2,1-2H3,(H,23,25)/t12?,14-,15?/m0/s1
InChIKeyLZHSLADUMQXLOZ-BLZCZZARSA-N
MW339.41 g/mol
LogP4.60
Rot. Bonds2

About (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176763924) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176763924
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ccccn1
InChIInChI=1S/C20H22FN3O/c1-12-7-14-10-15(8-12)24(14)20(25)23-19-11-16(13(2)9-17(19)21)18-5-3-4-6-22-18/h3-6,9,11-12,14-15H,7-8,10H2,1-2H3,(H,23,25)/t12?,14-,15?/m0/s1
InChIKeyLZHSLADUMQXLOZ-BLZCZZARSA-N
XLogP4.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083
(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940969
N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169175904
N-(4-methyl-3-pyridin-2-ylphenyl)-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 169177056
2-(4,5-difluoro-2-methylphenyl)pyridine;ethane
CID 145481986
2-ethyl-4-methyl-N-(5-methyl-4-pyridin-2-yl-2-pyridinyl)azetidine-1-carboxamide;molecular hydrogen
CID 176940060
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
[(5R)-3-methyl-6-azabicyclo[3.1.1]heptan-6-yl]-pyridin-2-ylmethanone
CID 176763799
6-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169177069
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176763924) is (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ccccn1.
What is the InChIKey of (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is LZHSLADUMQXLOZ-BLZCZZARSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-12-7-14-10-15(8-12)24(14)20(25)23-19-11-16(13(2)9-17(19)21)18-5-3-4-6-22-18/h3-6,9,11-12,14-15H,7-8,10H2,1-2H3,(H,23,25)/t12?,14-,15?/m0/s1.
What are the key properties of (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176763924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).