N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide

C22H23ClFN3O4 — CID 138626920

About N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide

N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138626920) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 138626920
• Molecular Formula: C22H23ClFN3O4
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: Cn1cc(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)ccc1=O
• InChI: InChI=1S/C22H23ClFN3O4/c1-27-10-12(2-7-21(27)29)22(30)26-19-9-18(14-4-5-15(14)19)25-20(28)11-31-13-3-6-16(23)17(24)8-13/h2-3,6-8,10,14-15,18-19H,4-5,9,11H2,1H3,(H,25,28)(H,26,30)/t14?,15?,18-,19?/m0/s1
• InChIKey: JXYAXPAERAYKHN-XHVMPKOQSA-N
• XLogP: 2.27
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138626920) is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)ccc1=O.

What is the InChIKey of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is JXYAXPAERAYKHN-XHVMPKOQSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-27-10-12(2-7-21(27)29)22(30)26-19-9-18(14-4-5-15(14)19)25-20(28)11-31-13-3-6-16(23)17(24)8-13/h2-3,6-8,10,14-15,18-19H,4-5,9,11H2,1H3,(H,25,28)(H,26,30)/t14?,15?,18-,19?/m0/s1.

What are the key properties of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide?

N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 447.89 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138626920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).