(2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H41F2N3O5 — CID 146433908

About (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433908) has the molecular formula C31H41F2N3O5 and a molecular weight of 573.68 g/mol. Its IUPAC name is (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146433908
• Molecular Formula: C31H41F2N3O5
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.30
• IUPAC Name: (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3cc(F)cc4c3CC(C(C)(C)F)CO4)C2)nc2c1CCCN2
• InChI: InChI=1S/C31H41F2N3O5/c1-31(2,33)19-13-24-25(14-20(32)15-27(24)41-18-19)28(30(37)38)36-11-9-22(17-36)40-12-5-4-7-21-16-26(39-3)23-8-6-10-34-29(23)35-21/h14-16,19,22,28H,4-13,17-18H2,1-3H3,(H,34,35)(H,37,38)/t19?,22-,28+/m1/s1
• InChIKey: FHDHXQXUYJDBPL-DYBMBNNRSA-N
• XLogP: 5.13
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433908) is (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3cc(F)cc4c3CC(C(C)(C)F)CO4)C2)nc2c1CCCN2.

What is the InChIKey of (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is FHDHXQXUYJDBPL-DYBMBNNRSA-N. The full InChI is InChI=1S/C31H41F2N3O5/c1-31(2,33)19-13-24-25(14-20(32)15-27(24)41-18-19)28(30(37)38)36-11-9-22(17-36)40-12-5-4-7-21-16-26(39-3)23-8-6-10-34-29(23)35-21/h14-16,19,22,28H,4-13,17-18H2,1-3H3,(H,34,35)(H,37,38)/t19?,22-,28+/m1/s1.

What are the key properties of (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 573.68 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).