4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

C27H19F4N3O3S — CID 145268058

About 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 145268058) has the molecular formula C27H19F4N3O3S and a molecular weight of 541.53 g/mol. Its IUPAC name is 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
• PubChem CID: 145268058
• Molecular Formula: C27H19F4N3O3S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.11
• IUPAC Name: 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(SNc4ncc(F)cn4)ccc32)cc1
• InChI: InChI=1S/C27H19F4N3O3S/c28-18-13-32-26(33-14-18)34-38-19-6-8-22-21(9-10-37-24(22)12-19)20-7-5-17(27(29,30)31)11-23(20)15-1-3-16(4-2-15)25(35)36/h1-8,11-14,21H,9-10H2,(H,35,36)(H,32,33,34)/t21-/m1/s1
• InChIKey: BKOJWOMODFAELP-OAQYLSRUSA-N
• XLogP: 7.03
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The IUPAC name of 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (CID 145268058) is 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

What is the SMILES notation for 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The canonical SMILES for 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(SNc4ncc(F)cn4)ccc32)cc1.

What is the InChIKey of 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The InChIKey is BKOJWOMODFAELP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H19F4N3O3S/c28-18-13-32-26(33-14-18)34-38-19-6-8-22-21(9-10-37-24(22)12-19)20-7-5-17(27(29,30)31)11-23(20)15-1-3-16(4-2-15)25(35)36/h1-8,11-14,21H,9-10H2,(H,35,36)(H,32,33,34)/t21-/m1/s1.

What are the key properties of 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 541.53 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4R)-7-[(5-fluoropyrimidin-2-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 145268058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).