3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C29H35F2N5O3 — CID 143783062

About 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 143783062) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 143783062
• Molecular Formula: C29H35F2N5O3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)c2)n1
• InChI: InChI=1S/C29H35F2N5O3/c1-19-18-39-27(35-19)25-6-4-9-36(25)28(38)23-11-20(14-30)10-22(13-23)26(37)34-8-5-7-32-15-21-12-24(17-33-16-21)29(2,3)31/h10-13,16-18,25,32H,4-9,14-15H2,1-3H3,(H,34,37)
• InChIKey: YJGACQFPABSRNO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 143783062) is 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)c2)n1.

What is the InChIKey of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is YJGACQFPABSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-19-18-39-27(35-19)25-6-4-9-36(25)28(38)23-11-20(14-30)10-22(13-23)26(37)34-8-5-7-32-15-21-12-24(17-33-16-21)29(2,3)31/h10-13,16-18,25,32H,4-9,14-15H2,1-3H3,(H,34,37).

What are the key properties of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 539.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 143783062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).