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

C20H22FN3O — CID 170617276

IUPAC(5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CC2C[C@@H]3C)cc1-c1cncc(F)c1
InChIInChI=1S/C20H22FN3O/c1-12-3-4-17(8-19(12)14-6-16(21)10-22-9-14)23-20(25)24-11-15-7-18(24)5-13(15)2/h3-4,6,8-10,13,15,18H,5,7,11H2,1-2H3,(H,23,25)/t13-,15?,18?/m0/s1
InChIKeyJQPWXMAIIYQJDW-UQHVZDHRSA-N
MW339.41 g/mol
LogP4.46
Rot. Bonds2

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

(5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170617276) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170617276
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CC2C[C@@H]3C)cc1-c1cncc(F)c1
InChIInChI=1S/C20H22FN3O/c1-12-3-4-17(8-19(12)14-6-16(21)10-22-9-14)23-20(25)24-11-15-7-18(24)5-13(15)2/h3-4,6,8-10,13,15,18H,5,7,11H2,1-2H3,(H,23,25)/t13-,15?,18?/m0/s1
InChIKeyJQPWXMAIIYQJDW-UQHVZDHRSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170617276) is (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)N2CC3CC2C[C@@H]3C)cc1-c1cncc(F)c1.
What is the InChIKey of (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JQPWXMAIIYQJDW-UQHVZDHRSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-12-3-4-17(8-19(12)14-6-16(21)10-22-9-14)23-20(25)24-11-15-7-18(24)5-13(15)2/h3-4,6,8-10,13,15,18H,5,7,11H2,1-2H3,(H,23,25)/t13-,15?,18?/m0/s1.
What are the key properties of (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170617276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).