(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

C22H25FN4O2 — CID 170617417

IUPAC(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
SMILESCc1ccc(NC(=O)N2[C@@H]3CC[C@H](C(=O)N(C)C)[C@H]2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C22H25FN4O2/c1-13-4-5-16(9-19(13)14-8-15(23)12-24-11-14)25-22(29)27-17-6-7-18(20(27)10-17)21(28)26(2)3/h4-5,8-9,11-12,17-18,20H,6-7,10H2,1-3H3,(H,25,29)/t17-,18+,20-/m1/s1
InChIKeyMFYOIIDYYIVFIQ-WSTZPKSXSA-N
MW396.47 g/mol
LogP3.67
Rot. Bonds3

About (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

(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 (PubChem CID 170617417) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170617417
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(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
SMILESCc1ccc(NC(=O)N2[C@@H]3CC[C@H](C(=O)N(C)C)[C@H]2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C22H25FN4O2/c1-13-4-5-16(9-19(13)14-8-15(23)12-24-11-14)25-22(29)27-17-6-7-18(20(27)10-17)21(28)26(2)3/h4-5,8-9,11-12,17-18,20H,6-7,10H2,1-3H3,(H,25,29)/t17-,18+,20-/m1/s1
InChIKeyMFYOIIDYYIVFIQ-WSTZPKSXSA-N
XLogP3.67
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
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
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide
CID 170617352
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170617226
N-[3-(5-fluoro-3-pyridinyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447799

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)N2[C@@H]3CC[C@H](C(=O)N(C)C)[C@H]2C3)cc1-c1cncc(F)c1.
What is the InChIKey of (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?
The InChIKey is MFYOIIDYYIVFIQ-WSTZPKSXSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13-4-5-16(9-19(13)14-8-15(23)12-24-11-14)25-22(29)27-17-6-7-18(20(27)10-17)21(28)26(2)3/h4-5,8-9,11-12,17-18,20H,6-7,10H2,1-3H3,(H,25,29)/t17-,18+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170617417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).