N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide

C19H21FN4O — CID 169176474

IUPACN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CCCCC32)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H21FN4O/c1-12-6-7-15(8-16(12)18-21-9-14(20)10-22-18)23-19(25)24-11-13-4-2-3-5-17(13)24/h6-10,13,17H,2-5,11H2,1H3,(H,23,25)
InChIKeyGNNBWZVDTBJGFZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.00
Rot. Bonds2

About N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide

N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 169176474) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound NameN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID169176474
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC NameN-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CCCCC32)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H21FN4O/c1-12-6-7-15(8-16(12)18-21-9-14(20)10-22-18)23-19(25)24-11-13-4-2-3-5-17(13)24/h6-10,13,17H,2-5,11H2,1H3,(H,23,25)
InChIKeyGNNBWZVDTBJGFZ-UHFFFAOYSA-N
XLogP4.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 169176474) is N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide is Cc1ccc(NC(=O)N2CC3CCCCC32)cc1-c1ncc(F)cn1.
What is the InChIKey of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is GNNBWZVDTBJGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-12-6-7-15(8-16(12)18-21-9-14(20)10-22-18)23-19(25)24-11-13-4-2-3-5-17(13)24/h6-10,13,17H,2-5,11H2,1H3,(H,23,25).
What are the key properties of N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide?
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 169176474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).