3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C31H30FN5O3S — CID 100698817

About 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100698817) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 100698817
• Molecular Formula: C31H30FN5O3S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C
• InChI: InChI=1S/C31H30FN5O3S/c1-18-11-12-21(30(39)40)17-26(18)37-19(2)16-22(20(37)3)29-28(25-10-6-7-14-33-25)35-31(41)36(29)15-13-27(38)34-24-9-5-4-8-23(24)32/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,41)(H,39,40)/t28-,29+/m0/s1
• InChIKey: IFCUHWOOVSZMIV-URLMMPGGSA-N
• XLogP: 5.64
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 100698817) is 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C.

What is the InChIKey of 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The InChIKey is IFCUHWOOVSZMIV-URLMMPGGSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-18-11-12-21(30(39)40)17-26(18)37-19(2)16-22(20(37)3)29-28(25-10-6-7-14-33-25)35-31(41)36(29)15-13-27(38)34-24-9-5-4-8-23(24)32/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,41)(H,39,40)/t28-,29+/m0/s1.

What are the key properties of 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 571.68 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100698817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).