N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide

C26H29FN6O6S — CID 176511499

About N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511499) has the molecular formula C26H29FN6O6S and a molecular weight of 572.62 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 176511499
• Molecular Formula: C26H29FN6O6S
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc(CN4CC(F)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C26H29FN6O6S/c1-36-21-8-17-20(9-19(21)28-24-10-18(29-30-24)15-4-5-15)39-31-26(17)32-40(34,35)25-22(37-2)6-14(7-23(25)38-3)11-33-12-16(27)13-33/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,31,32)(H2,28,29,30)
• InChIKey: DBCRXQGJTHCJJT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide (CID 176511499) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc(CN4CC(F)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide?

The InChIKey is DBCRXQGJTHCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S/c1-36-21-8-17-20(9-19(21)28-24-10-18(29-30-24)15-4-5-15)39-31-26(17)32-40(34,35)25-22(37-2)6-14(7-23(25)38-3)11-33-12-16(27)13-33/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,31,32)(H2,28,29,30).

What are the key properties of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 572.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).