2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

C28H30FN5O4S — CID 70701953

About 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid

2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (PubChem CID 70701953) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
• PubChem CID: 70701953
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
• InChI: InChI=1S/C28H30FN5O4S/c1-28(2,3)23-15-24(34(33-23)22-10-6-18(7-11-22)14-25(35)36)31-26(37)32-27-30-21(17-39-27)12-13-38-16-19-4-8-20(29)9-5-19/h4-11,15,17H,12-14,16H2,1-3H3,(H,35,36)(H2,30,31,32,37)
• InChIKey: LVQACGVZQVZERP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid (CID 70701953) is 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?

The InChIKey is LVQACGVZQVZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-28(2,3)23-15-24(34(33-23)22-10-6-18(7-11-22)14-25(35)36)31-26(37)32-27-30-21(17-39-27)12-13-38-16-19-4-8-20(29)9-5-19/h4-11,15,17H,12-14,16H2,1-3H3,(H,35,36)(H2,30,31,32,37).

What are the key properties of 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid?

2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 551.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 70701953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).