(1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C25H28FN3O5S — CID 90130953

About (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 90130953) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 90130953
• Molecular Formula: C25H28FN3O5S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CCN1CC[C@@H](NC(=O)Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C25H28FN3O5S/c1-2-29-8-7-17(12-29)27-22(30)11-14-9-16(26)3-6-21(14)35(33)28-20-5-4-18-19-10-15(19)13-34-24(18)23(20)25(31)32/h3-6,9,15,17,19,28H,2,7-8,10-13H2,1H3,(H,27,30)(H,31,32)/t15-,17+,19-,35?/m0/s1
• InChIKey: IWYBXWKVARPNBF-KSWLQEADSA-N
• XLogP: 2.91
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 90130953) is (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CC[C@@H](NC(=O)Cc2cc(F)ccc2S(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1.

What is the InChIKey of (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is IWYBXWKVARPNBF-KSWLQEADSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-2-29-8-7-17(12-29)27-22(30)11-14-9-16(26)3-6-21(14)35(33)28-20-5-4-18-19-10-15(19)13-34-24(18)23(20)25(31)32/h3-6,9,15,17,19,28H,2,7-8,10-13H2,1H3,(H,27,30)(H,31,32)/t15-,17+,19-,35?/m0/s1.

What are the key properties of (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

(1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 90130953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).