N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C22H27FN4O2 — CID 169177098

IUPACN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCOC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1
InChIInChI=1S/C22H27FN4O2/c1-13-7-18-10-22(9-13,15(3)29-4)27(18)21(28)26-17-6-5-14(2)19(8-17)20-24-11-16(23)12-25-20/h5-6,8,11-13,15,18H,7,9-10H2,1-4H3,(H,26,28)
InChIKeyIXOGVUUQSNILAH-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.40
Rot. Bonds4

About N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 169177098) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID169177098
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCOC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1
InChIInChI=1S/C22H27FN4O2/c1-13-7-18-10-22(9-13,15(3)29-4)27(18)21(28)26-17-6-5-14(2)19(8-17)20-24-11-16(23)12-25-20/h5-6,8,11-13,15,18H,7,9-10H2,1-4H3,(H,26,28)
InChIKeyIXOGVUUQSNILAH-UHFFFAOYSA-N
XLogP4.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 175945744
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
CID 169176324
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 169176474
(2R,5R)-1-acetyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-5-methylpyrrolidine-2-carboxamide
CID 169176512
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 169176409
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 169176187
(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677513
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169177049

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 169177098) is N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is COC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1.
What is the InChIKey of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is IXOGVUUQSNILAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13-7-18-10-22(9-13,15(3)29-4)27(18)21(28)26-17-6-5-14(2)19(8-17)20-24-11-16(23)12-25-20/h5-6,8,11-13,15,18H,7,9-10H2,1-4H3,(H,26,28).
What are the key properties of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 169177098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).