(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C19H20FN3O — CID 170617339

IUPAC(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CCC2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H20FN3O/c1-12-2-4-16(8-18(12)14-7-15(20)10-21-9-14)22-19(24)23-11-13-3-5-17(23)6-13/h2,4,7-10,13,17H,3,5-6,11H2,1H3,(H,22,24)/t13-,17?/m0/s1
InChIKeyAXOGTVSTOVOAIF-CWQZNGJJSA-N
MW325.39 g/mol
LogP4.21
Rot. Bonds2

About (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170617339) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170617339
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CCC2C3)cc1-c1cncc(F)c1
InChIInChI=1S/C19H20FN3O/c1-12-2-4-16(8-18(12)14-7-15(20)10-21-9-14)22-19(24)23-11-13-3-5-17(23)6-13/h2,4,7-10,13,17H,3,5-6,11H2,1H3,(H,22,24)/t13-,17?/m0/s1
InChIKeyAXOGTVSTOVOAIF-CWQZNGJJSA-N
XLogP4.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170617339) is (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)N2C[C@H]3CCC2C3)cc1-c1cncc(F)c1.
What is the InChIKey of (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AXOGTVSTOVOAIF-CWQZNGJJSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-12-2-4-16(8-18(12)14-7-15(20)10-21-9-14)22-19(24)23-11-13-3-5-17(23)6-13/h2,4,7-10,13,17H,3,5-6,11H2,1H3,(H,22,24)/t13-,17?/m0/s1.
What are the key properties of (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170617339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).