(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H37FN2O4 — CID 130294505

About (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294505) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294505
• Molecular Formula: C33H37FN2O4
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC2C)c(F)cn1
• InChI: InChI=1S/C33H37FN2O4/c1-19-12-13-36(19)18-25-14-23(8-10-26(25)27-16-31(39-3)35-17-28(27)34)29-11-9-21-4-7-24(15-30(21)40-29)32(22-5-6-22)20(2)33(37)38/h4,7-8,10,14-17,19-20,22,29,32H,5-6,9,11-13,18H2,1-3H3,(H,37,38)/t19?,20-,29?,32-/m0/s1
• InChIKey: TXJVFEJLHOOXDS-GTOMKWOUSA-N
• XLogP: 6.77
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294505) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC2C)c(F)cn1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is TXJVFEJLHOOXDS-GTOMKWOUSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-19-12-13-36(19)18-25-14-23(8-10-26(25)27-16-31(39-3)35-17-28(27)34)29-11-9-21-4-7-24(15-30(21)40-29)32(22-5-6-22)20(2)33(37)38/h4,7-8,10,14-17,19-20,22,29,32H,5-6,9,11-13,18H2,1-3H3,(H,37,38)/t19?,20-,29?,32-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 544.67 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2-methylazetidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).