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

C31H35FN6O3S — CID 143783151

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

N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 143783151) has the molecular formula C31H35FN6O3S and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 143783151
• Molecular Formula: C31H35FN6O3S
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C31H35FN6O3S/c1-20-19-42-29(37-20)26-6-4-10-38(26)30(40)24-14-22(13-23(15-24)28-36-9-11-41-28)27(39)35-8-5-7-33-16-21-12-25(18-34-17-21)31(2,3)32/h9,11-15,17-19,26,33H,4-8,10,16H2,1-3H3,(H,35,39)
• InChIKey: WBBPPCKJIMLPQR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 143783151) is N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

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

The canonical SMILES for N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)cc(-c3ncco3)c2)n1.

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

The InChIKey is WBBPPCKJIMLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3S/c1-20-19-42-29(37-20)26-6-4-10-38(26)30(40)24-14-22(13-23(15-24)28-36-9-11-41-28)27(39)35-8-5-7-33-16-21-12-25(18-34-17-21)31(2,3)32/h9,11-15,17-19,26,33H,4-8,10,16H2,1-3H3,(H,35,39).

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

N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 590.73 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 143783151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).