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

C27H29FN6O7S — CID 176511540

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 176511540) has the molecular formula C27H29FN6O7S and a molecular weight of 600.63 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 176511540
• Molecular Formula: C27H29FN6O7S
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.18
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc(C(=O)N4CC[C@H](F)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C27H29FN6O7S/c1-38-21-10-17-20(11-19(21)29-24-12-18(30-31-24)14-4-5-14)41-32-26(17)33-42(36,37)25-22(39-2)8-15(9-23(25)40-3)27(35)34-7-6-16(28)13-34/h8-12,14,16H,4-7,13H2,1-3H3,(H,32,33)(H2,29,30,31)/t16-/m0/s1
• InChIKey: SIRYYQDQHJOVTK-INIZCTEOSA-N
• XLogP: 4.18
• TPSA: 160.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	4.18
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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide (CID 176511540) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc(C(=O)N4CC[C@H](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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide?

The InChIKey is SIRYYQDQHJOVTK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29FN6O7S/c1-38-21-10-17-20(11-19(21)29-24-12-18(30-31-24)14-4-5-14)41-32-26(17)33-42(36,37)25-22(39-2)8-15(9-23(25)40-3)27(35)34-7-6-16(28)13-34/h8-12,14,16H,4-7,13H2,1-3H3,(H,32,33)(H2,29,30,31)/t16-/m0/s1.

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

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 600.63 g/mol, XLogP of 4.18, 10 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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 176511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).