N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C21H26FN5O2 — CID 68872842

About N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 68872842) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 68872842
• Molecular Formula: C21H26FN5O2
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.21
• IUPAC Name: N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)[C@@]1(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CCNC1
• InChI: InChI=1S/C21H26FN5O2/c1-14-4-6-17(12-24-14)25-20(29)26-19-10-16(5-7-18(19)22)11-21(8-9-23-13-21)27(3)15(2)28/h4-7,10,12,23H,8-9,11,13H2,1-3H3,(H2,25,26,29)/t21-/m1/s1
• InChIKey: PLEBBAMKSABTBF-OAQYLSRUSA-N
• XLogP: 2.93
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 68872842) is N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@@]1(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CCNC1.

What is the InChIKey of N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is PLEBBAMKSABTBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14-4-6-17(12-24-14)25-20(29)26-19-10-16(5-7-18(19)22)11-21(8-9-23-13-21)27(3)15(2)28/h4-7,10,12,23H,8-9,11,13H2,1-3H3,(H2,25,26,29)/t21-/m1/s1.

What are the key properties of N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 399.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 68872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).