(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide

C20H23FN4O — CID 169176324

IUPAC(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CC[C@H]2[C@H](C)C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H23FN4O/c1-12-3-5-16(8-17(12)19-22-9-15(21)10-23-19)24-20(26)25-11-14-4-6-18(25)13(2)7-14/h3,5,8-10,13-14,18H,4,6-7,11H2,1-2H3,(H,24,26)/t13-,14+,18+/m1/s1
InChIKeyWICKVQSLGZUWMZ-GLJUWKHASA-N
MW354.43 g/mol
LogP4.24
Rot. Bonds2

About (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide

(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 169176324) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID169176324
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@H]3CC[C@H]2[C@H](C)C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H23FN4O/c1-12-3-5-16(8-17(12)19-22-9-15(21)10-23-19)24-20(26)25-11-14-4-6-18(25)13(2)7-14/h3,5,8-10,13-14,18H,4,6-7,11H2,1-2H3,(H,24,26)/t13-,14+,18+/m1/s1
InChIKeyWICKVQSLGZUWMZ-GLJUWKHASA-N
XLogP4.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 169176474
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 169176409
6-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169177069
(2R,5R)-1-acetyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-5-methylpyrrolidine-2-carboxamide
CID 169176512
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 169176187
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169177098
1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 175945744
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169177049
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(2S,5R)-5-cyclopropyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176226
(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175899

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide (CID 169176324) is (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide is Cc1ccc(NC(=O)N2C[C@H]3CC[C@H]2[C@H](C)C3)cc1-c1ncc(F)cn1.
What is the InChIKey of (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is WICKVQSLGZUWMZ-GLJUWKHASA-N. The full InChI is InChI=1S/C20H23FN4O/c1-12-3-5-16(8-17(12)19-22-9-15(21)10-23-19)24-20(26)25-11-14-4-6-18(25)13(2)7-14/h3,5,8-10,13-14,18H,4,6-7,11H2,1-2H3,(H,24,26)/t13-,14+,18+/m1/s1.
What are the key properties of (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide?
(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 169176324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).