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

C35H43FN2O4 — CID 130294339

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

(2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294339) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294339
• Molecular Formula: C35H43FN2O4
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.32
• IUPAC Name: (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C35H43FN2O4/c1-20(2)38(21(3)4)19-27-15-25(11-13-28(27)29-17-33(41-6)37-18-30(29)36)31-14-12-23-7-10-26(16-32(23)42-31)34(24-8-9-24)22(5)35(39)40/h7,10-11,13,15-18,20-22,24,31,34H,8-9,12,14,19H2,1-6H3,(H,39,40)/t22-,31+,34?/m0/s1
• InChIKey: SPLQLJXPYBSPCP-ULWHSUTJSA-N
• XLogP: 7.80
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294339) is (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C(C)C)C(C)C)c(F)cn1.

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

The InChIKey is SPLQLJXPYBSPCP-ULWHSUTJSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-20(2)38(21(3)4)19-27-15-25(11-13-28(27)29-17-33(41-6)37-18-30(29)36)31-14-12-23-7-10-26(16-32(23)42-31)34(24-8-9-24)22(5)35(39)40/h7,10-11,13,15-18,20-22,24,31,34H,8-9,12,14,19H2,1-6H3,(H,39,40)/t22-,31+,34?/m0/s1.

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

(2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 574.74 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[(2R)-2-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).