[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate

C32H34FN7O5S — CID 87325920

About [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate

[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate (PubChem CID 87325920) has the molecular formula C32H34FN7O5S and a molecular weight of 647.73 g/mol. Its IUPAC name is [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate.

Molecular Properties

• Compound Name: [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate
• PubChem CID: 87325920
• Molecular Formula: C32H34FN7O5S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.23
• IUPAC Name: [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate
• SMILES: CC(C)Nc1cc(Oc2ccc(NC(=O)N(OS(C)(=O)=O)c3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
• InChI: InChI=1S/C32H34FN7O5S/c1-20(2)36-29-18-24(13-15-35-29)44-23-10-12-27(25(33)17-23)37-31(41)40(45-46(6,42)43)30-19-28(32(3,4)5)38-39(30)22-9-11-26-21(16-22)8-7-14-34-26/h7-20H,1-6H3,(H,35,36)(H,37,41)
• InChIKey: JCCRLZFDIPNEDJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate?

The IUPAC name of [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate (CID 87325920) is [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate.

What is the SMILES notation for [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate?

The canonical SMILES for [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate is CC(C)Nc1cc(Oc2ccc(NC(=O)N(OS(C)(=O)=O)c3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.

What is the InChIKey of [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate?

The InChIKey is JCCRLZFDIPNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O5S/c1-20(2)36-29-18-24(13-15-35-29)44-23-10-12-27(25(33)17-23)37-31(41)40(45-46(6,42)43)30-19-28(32(3,4)5)38-39(30)22-9-11-26-21(16-22)8-7-14-34-26/h7-20H,1-6H3,(H,35,36)(H,37,41).

What are the key properties of [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate?

[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate has a molecular weight of 647.73 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-[[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87325920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).