(2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C35H39FN2O5 — CID 130294166

About (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130294166) has the molecular formula C35H39FN2O5 and a molecular weight of 586.70 g/mol. Its IUPAC name is (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 130294166
• Molecular Formula: C35H39FN2O5
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.28
• IUPAC Name: (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC3CCOC32)c(F)cn1
• InChI: InChI=1S/C35H39FN2O5/c1-20(35(39)40)33(22-4-5-22)25-6-3-21-8-10-30(43-31(21)16-25)24-7-9-27(28-17-32(41-2)37-18-29(28)36)26(15-24)19-38-13-11-23-12-14-42-34(23)38/h3,6-7,9,15-18,20,22-23,30,33-34H,4-5,8,10-14,19H2,1-2H3,(H,39,40)/t20-,23?,30?,33?,34?/m0/s1
• InChIKey: NEFWVOYQFTWSAT-IVAOGABRSA-N
• XLogP: 6.75
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130294166) is (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC3CCOC32)c(F)cn1.

What is the InChIKey of (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is NEFWVOYQFTWSAT-IVAOGABRSA-N. The full InChI is InChI=1S/C35H39FN2O5/c1-20(35(39)40)33(22-4-5-22)25-6-3-21-8-10-30(43-31(21)16-25)24-7-9-27(28-17-32(41-2)37-18-29(28)36)26(15-24)19-38-13-11-23-12-14-42-34(23)38/h3,6-7,9,15-18,20,22-23,30,33-34H,4-5,8,10-14,19H2,1-2H3,(H,39,40)/t20-,23?,30?,33?,34?/m0/s1.

What are the key properties of (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

(2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 586.70 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-6-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130294166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).