(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C34H37FN2O5 — CID 130294196

About (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294196) has the molecular formula C34H37FN2O5 and a molecular weight of 572.68 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294196
• Molecular Formula: C34H37FN2O5
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.27
• IUPAC Name: (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC3CC2CO3)c(F)cn1
• InChI: InChI=1S/C34H37FN2O5/c1-19(34(38)39)33(21-4-5-21)23-6-3-20-8-10-30(42-31(20)12-23)22-7-9-27(28-14-32(40-2)36-15-29(28)35)24(11-22)16-37-17-26-13-25(37)18-41-26/h3,6-7,9,11-12,14-15,19,21,25-26,30,33H,4-5,8,10,13,16-18H2,1-2H3,(H,38,39)/t19-,25?,26?,30?,33?/m0/s1
• InChIKey: YIFOPRFOBZKQKN-QMGAFGADSA-N
• XLogP: 6.15
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294196) is (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CC3CC2CO3)c(F)cn1.

What is the InChIKey of (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is YIFOPRFOBZKQKN-QMGAFGADSA-N. The full InChI is InChI=1S/C34H37FN2O5/c1-19(34(38)39)33(21-4-5-21)23-6-3-20-8-10-30(42-31(20)12-23)22-7-9-27(28-14-32(40-2)36-15-29(28)35)24(11-22)16-37-17-26-13-25(37)18-41-26/h3,6-7,9,11-12,14-15,19,21,25-26,30,33H,4-5,8,10,13,16-18H2,1-2H3,(H,38,39)/t19-,25?,26?,30?,33?/m0/s1.

What are the key properties of (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 572.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).