(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate

C21H24FN3O3 — CID 170617211

IUPAC(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
SMILESCOC=O.Cc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H20FN3O.C2H4O2/c1-12-5-6-15(8-18(12)13-7-14(20)11-21-10-13)22-19(24)23-16-3-2-4-17(23)9-16;1-4-2-3/h5-8,10-11,16-17H,2-4,9H2,1H3,(H,22,24);2H,1H3/t16-,17+;
InChIKeyXFXAHHICGDGORR-OKZTUQRJSA-N
MW385.44 g/mol
LogP4.14
Rot. Bonds3

About (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate

(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate (PubChem CID 170617211) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate.

Molecular Properties

Compound Name(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
PubChem CID170617211
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
SMILESCOC=O.Cc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H20FN3O.C2H4O2/c1-12-5-6-15(8-18(12)13-7-14(20)11-21-10-13)22-19(24)23-16-3-2-4-17(23)9-16;1-4-2-3/h5-8,10-11,16-17H,2-4,9H2,1H3,(H,22,24);2H,1H3/t16-,17+;
InChIKeyXFXAHHICGDGORR-OKZTUQRJSA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
CID 170617459
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
N-[3-(5-fluoro-3-pyridinyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447799
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
N-[3-(3-fluoropyrazolo[1,5-a]pyrazin-6-yl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511845

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate?
The IUPAC name of (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate (CID 170617211) is (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate.
What is the SMILES notation for (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate?
The canonical SMILES for (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate is COC=O.Cc1ccc(NC(=O)N2[C@@H]3CCC[C@H]2C3)cc1-c1cncc(F)c1.
What is the InChIKey of (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate?
The InChIKey is XFXAHHICGDGORR-OKZTUQRJSA-N. The full InChI is InChI=1S/C19H20FN3O.C2H4O2/c1-12-5-6-15(8-18(12)13-7-14(20)11-21-10-13)22-19(24)23-16-3-2-4-17(23)9-16;1-4-2-3/h5-8,10-11,16-17H,2-4,9H2,1H3,(H,22,24);2H,1H3/t16-,17+;.
What are the key properties of (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate?
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate has a molecular weight of 385.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate is sourced from PubChem (CID 170617211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).