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

C29H34F3N5O2S — CID 143783134

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

3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 143783134) has the molecular formula C29H34F3N5O2S and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 143783134
• Molecular Formula: C29H34F3N5O2S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.24
• IUPAC Name: 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)cc(C(F)F)c2)n1
• InChI: InChI=1S/C29H34F3N5O2S/c1-18-17-40-27(36-18)24-6-4-9-37(24)28(39)22-12-20(25(30)31)11-21(13-22)26(38)35-8-5-7-33-14-19-10-23(16-34-15-19)29(2,3)32/h10-13,15-17,24-25,33H,4-9,14H2,1-3H3,(H,35,38)
• InChIKey: SJOWPYFYOFLJNK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.88
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-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 143783134) is 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

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

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

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

The InChIKey is SJOWPYFYOFLJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2S/c1-18-17-40-27(36-18)24-6-4-9-37(24)28(39)22-12-20(25(30)31)11-21(13-22)26(38)35-8-5-7-33-14-19-10-23(16-34-15-19)29(2,3)32/h10-13,15-17,24-25,33H,4-9,14H2,1-3H3,(H,35,38).

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

3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 573.69 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 143783134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).