(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H39FN2O3 — CID 130289411

About (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130289411) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130289411
• Molecular Formula: C33H39FN2O3
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.29
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: CCN(CC)Cc1cc([C@@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F
• InChI: InChI=1S/C33H39FN2O3/c1-5-36(6-2)19-26-16-24(11-13-27(26)28-15-20(3)35-18-29(28)34)30-14-12-22-7-10-25(17-31(22)39-30)32(23-8-9-23)21(4)33(37)38/h7,10-11,13,15-18,21,23,30,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38)/t21-,30-,32-/m0/s1
• InChIKey: STTJYACAAGHCJQ-DTJGLVFZSA-N
• XLogP: 7.32
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130289411) is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(CC)Cc1cc([C@@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is STTJYACAAGHCJQ-DTJGLVFZSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-5-36(6-2)19-26-16-24(11-13-27(26)28-15-20(3)35-18-29(28)34)30-14-12-22-7-10-25(17-31(22)39-30)32(23-8-9-23)21(4)33(37)38/h7,10-11,13,15-18,21,23,30,32H,5-6,8-9,12,14,19H2,1-4H3,(H,37,38)/t21-,30-,32-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 530.68 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130289411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).