3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C27H19ClF4N4O4S — CID 71586219

About 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 71586219) has the molecular formula C27H19ClF4N4O4S and a molecular weight of 606.99 g/mol. Its IUPAC name is 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 71586219
• Molecular Formula: C27H19ClF4N4O4S
• Molecular Weight: 606.99 g/mol
• Exact Mass: 606.08
• IUPAC Name: 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2cnn(-c3ncc(C(F)(F)F)cc3F)c2)c1
• InChI: InChI=1S/C27H19ClF4N4O4S/c28-19-4-5-22(35-26(40)16-3-1-2-15(8-16)14-41-7-6-23(37)38)20(10-19)24(39)17-11-34-36(13-17)25-21(29)9-18(12-33-25)27(30,31)32/h1-5,8-13H,6-7,14H2,(H,35,40)(H,37,38)
• InChIKey: GVVUSESMGYOMCW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 71586219) is 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2cnn(-c3ncc(C(F)(F)F)cc3F)c2)c1.

What is the InChIKey of 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is GVVUSESMGYOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N4O4S/c28-19-4-5-22(35-26(40)16-3-1-2-15(8-16)14-41-7-6-23(37)38)20(10-19)24(39)17-11-34-36(13-17)25-21(29)9-18(12-33-25)27(30,31)32/h1-5,8-13H,6-7,14H2,(H,35,40)(H,37,38).

What are the key properties of 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 606.99 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 71586219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).