4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide

C24H24F4N6OS — CID 59617900

About 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 59617900) has the molecular formula C24H24F4N6OS and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 59617900
• Molecular Formula: C24H24F4N6OS
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)cc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C24H24F4N6OS/c1-14-8-20(33-32-14)30-19-9-17(34-12-23(25,13-34)16-4-5-16)10-21(31-19)36-18-6-2-15(3-7-18)22(35)29-11-24(26,27)28/h2-3,6-10,16H,4-5,11-13H2,1H3,(H,29,35)(H2,30,31,32,33)
• InChIKey: HPPUBBCDEPZRSY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 59617900) is 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)cc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.

What is the InChIKey of 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is HPPUBBCDEPZRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6OS/c1-14-8-20(33-32-14)30-19-9-17(34-12-23(25,13-34)16-4-5-16)10-21(31-19)36-18-6-2-15(3-7-18)22(35)29-11-24(26,27)28/h2-3,6-10,16H,4-5,11-13H2,1H3,(H,29,35)(H2,30,31,32,33).

What are the key properties of 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 520.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 59617900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).