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

C27H31FN2O6S — CID 74762850

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

(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 74762850) has the molecular formula C27H31FN2O6S and a molecular weight of 530.62 g/mol. Its IUPAC name is (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 74762850
• Molecular Formula: C27H31FN2O6S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.19
• IUPAC Name: (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CC(C)(O)[C@H]1CCN(C/C=C\c2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C27H31FN2O6S/c1-27(2,33)18-9-11-30(14-18)10-3-4-16-12-19(28)5-8-23(16)37(34,35)29-22-7-6-20-21-13-17(21)15-36-25(20)24(22)26(31)32/h3-8,12,17-18,21,29,33H,9-11,13-15H2,1-2H3,(H,31,32)/b4-3-/t17-,18-,21-/m0/s1
• InChIKey: CHQXJXPLOGEVAY-VPQGIPPWSA-N
• XLogP: 3.93
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 74762850) is (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

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

The canonical SMILES for (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CC(C)(O)[C@H]1CCN(C/C=C\c2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1.

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

The InChIKey is CHQXJXPLOGEVAY-VPQGIPPWSA-N. The full InChI is InChI=1S/C27H31FN2O6S/c1-27(2,33)18-9-11-30(14-18)10-3-4-16-12-19(28)5-8-23(16)37(34,35)29-22-7-6-20-21-13-17(21)15-36-25(20)24(22)26(31)32/h3-8,12,17-18,21,29,33H,9-11,13-15H2,1-2H3,(H,31,32)/b4-3-/t17-,18-,21-/m0/s1.

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

(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 74762850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).