N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide

C25H26ClF2N5O2 — CID 67029890

About N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide

N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide (PubChem CID 67029890) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
• PubChem CID: 67029890
• Molecular Formula: C25H26ClF2N5O2
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
• SMILES: CN(CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H26ClF2N5O2/c1-33(14-18-4-2-3-5-19(18)26)15-24(34)32-22(11-16-6-8-20(27)21(28)10-16)25(35)31-13-17-7-9-23(29)30-12-17/h2-10,12,22H,11,13-15H2,1H3,(H2,29,30)(H,31,35)(H,32,34)
• InChIKey: NHJRKSGMPJVISN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide?

The IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide (CID 67029890) is N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide.

What is the SMILES notation for N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide?

The canonical SMILES for N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide is CN(CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1)Cc1ccccc1Cl.

What is the InChIKey of N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide?

The InChIKey is NHJRKSGMPJVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-33(14-18-4-2-3-5-19(18)26)15-24(34)32-22(11-16-6-8-20(27)21(28)10-16)25(35)31-13-17-7-9-23(29)30-12-17/h2-10,12,22H,11,13-15H2,1H3,(H2,29,30)(H,31,35)(H,32,34).

What are the key properties of N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide?

N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide has a molecular weight of 501.97 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 67029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).