(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide

C36H48F2N6O4 — CID 118162436

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (PubChem CID 118162436) has the molecular formula C36H48F2N6O4 and a molecular weight of 666.81 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
• PubChem CID: 118162436
• Molecular Formula: C36H48F2N6O4
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.37
• IUPAC Name: (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
• SMILES: CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
• InChI: InChI=1S/C36H48F2N6O4/c1-4-46-34(47-5-2)24-44(21-28-12-14-31(37)35(40-28)43-22-29(23-43)42-17-15-41(3)16-18-42)36(45)33(39)19-27-11-13-30(20-32(27)38)48-25-26-9-7-6-8-10-26/h6-14,20,29,33-34H,4-5,15-19,21-25,39H2,1-3H3/t33-/m0/s1
• InChIKey: CYPIEMWHEPQRQX-XIFFEERXSA-N
• XLogP: 3.67
• TPSA: 96.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	3.67
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-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide (CID 118162436) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide.

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

The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is CCOC(CN(Cc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC.

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

The InChIKey is CYPIEMWHEPQRQX-XIFFEERXSA-N. The full InChI is InChI=1S/C36H48F2N6O4/c1-4-46-34(47-5-2)24-44(21-28-12-14-31(37)35(40-28)43-22-29(23-43)42-17-15-41(3)16-18-42)36(45)33(39)19-27-11-13-30(20-32(27)38)48-25-26-9-7-6-8-10-26/h6-14,20,29,33-34H,4-5,15-19,21-25,39H2,1-3H3/t33-/m0/s1.

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

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide has a molecular weight of 666.81 g/mol, XLogP of 3.67, 16 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-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 118162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).