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

C23H29FN4O2 — CID 175945744

IUPAC1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1
InChIInChI=1S/C23H29FN4O2/c1-5-30-16(4)23-10-14(2)8-19(11-23)28(23)22(29)27-18-7-6-15(3)20(9-18)21-25-12-17(24)13-26-21/h6-7,9,12-14,16,19H,5,8,10-11H2,1-4H3,(H,27,29)
InChIKeyOSDDHHFAHJHQSV-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.79
Rot. Bonds5

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

1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 175945744) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID175945744
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1
InChIInChI=1S/C23H29FN4O2/c1-5-30-16(4)23-10-14(2)8-19(11-23)28(23)22(29)27-18-7-6-15(3)20(9-18)21-25-12-17(24)13-26-21/h6-7,9,12-14,16,19H,5,8,10-11H2,1-4H3,(H,27,29)
InChIKeyOSDDHHFAHJHQSV-UHFFFAOYSA-N
XLogP4.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 175945744) is 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CCOC(C)C12CC(C)CC(C1)N2C(=O)Nc1ccc(C)c(-c2ncc(F)cn2)c1.
What is the InChIKey of 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is OSDDHHFAHJHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-5-30-16(4)23-10-14(2)8-19(11-23)28(23)22(29)27-18-7-6-15(3)20(9-18)21-25-12-17(24)13-26-21/h6-7,9,12-14,16,19H,5,8,10-11H2,1-4H3,(H,27,29).
What are the key properties of 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 175945744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).