(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C34H53FN6O4 — CID 118162449

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 118162449) has the molecular formula C34H53FN6O4 and a molecular weight of 628.83 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 118162449
• Molecular Formula: C34H53FN6O4
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.41
• IUPAC Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)[C@H](C)C3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
• InChI: InChI=1S/C34H53FN6O4/c1-8-43-31(44-9-2)23-41(33(42)30(36)18-25-10-13-28(14-11-25)45-34(4,5)6)20-26-12-15-29(35)32(37-26)40-21-27(22-40)39-17-16-38(7)24(3)19-39/h10-15,24,27,30-31H,8-9,16-23,36H2,1-7H3/t24-,30+/m1/s1
• InChIKey: OMUMEPVSLMFDEZ-HLADLETHSA-N
• XLogP: 3.52
• TPSA: 96.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 118162449) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)[C@H](C)C3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC.

What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is OMUMEPVSLMFDEZ-HLADLETHSA-N. The full InChI is InChI=1S/C34H53FN6O4/c1-8-43-31(44-9-2)23-41(33(42)30(36)18-25-10-13-28(14-11-25)45-34(4,5)6)20-26-12-15-29(35)32(37-26)40-21-27(22-40)39-17-16-38(7)24(3)19-39/h10-15,24,27,30-31H,8-9,16-23,36H2,1-7H3/t24-,30+/m1/s1.

What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 628.83 g/mol, XLogP of 3.52, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 118162449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).