5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C27H31FN2O5S — CID 123499550

About 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 123499550) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 123499550
• Molecular Formula: C27H31FN2O5S
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.19
• IUPAC Name: 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CC(C)(O)C1CCN(CC=Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OCC2CC32)C1
• InChI: InChI=1S/C27H31FN2O5S/c1-27(2,33)18-9-11-30(14-18)10-3-4-16-12-19(28)5-8-23(16)36(34)29-22-7-6-20-21-13-17(21)15-35-25(20)24(22)26(31)32/h3-8,12,17-18,21,29,33H,9-11,13-15H2,1-2H3,(H,31,32)
• InChIKey: KYIUMOJXIWNYGY-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 123499550) is 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CC(C)(O)C1CCN(CC=Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OCC2CC32)C1.

What is the InChIKey of 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is KYIUMOJXIWNYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-27(2,33)18-9-11-30(14-18)10-3-4-16-12-19(28)5-8-23(16)36(34)29-22-7-6-20-21-13-17(21)15-35-25(20)24(22)26(31)32/h3-8,12,17-18,21,29,33H,9-11,13-15H2,1-2H3,(H,31,32).

What are the key properties of 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-fluoro-2-[3-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 123499550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).