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

C35H39FN2O4 — CID 130289390

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

(2S,3R)-3-cyclopropyl-3-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130289390) has the molecular formula C35H39FN2O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-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-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130289390
• Molecular Formula: C35H39FN2O4
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.29
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C2CC2)C2COC2)c(F)cn1
• InChI: InChI=1S/C35H39FN2O4/c1-20-13-30(31(36)16-37-20)29-11-7-24(14-26(29)17-38(27-9-10-27)28-18-41-19-28)32-12-8-22-3-6-25(15-33(22)42-32)34(23-4-5-23)21(2)35(39)40/h3,6-7,11,13-16,21,23,27-28,32,34H,4-5,8-10,12,17-19H2,1-2H3,(H,39,40)/t21-,32?,34-/m0/s1
• InChIKey: JSWIUFALSMNVDN-YAWBTMSVSA-N
• XLogP: 6.84
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	6.84
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-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-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-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130289390) is (2S,3R)-3-cyclopropyl-3-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-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-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-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-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C2CC2)C2COC2)c(F)cn1.

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

The InChIKey is JSWIUFALSMNVDN-YAWBTMSVSA-N. The full InChI is InChI=1S/C35H39FN2O4/c1-20-13-30(31(36)16-37-20)29-11-7-24(14-26(29)17-38(27-9-10-27)28-18-41-19-28)32-12-8-22-3-6-25(15-33(22)42-32)34(23-4-5-23)21(2)35(39)40/h3,6-7,11,13-16,21,23,27-28,32,34H,4-5,8-10,12,17-19H2,1-2H3,(H,39,40)/t21-,32?,34-/m0/s1.

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

(2S,3R)-3-cyclopropyl-3-[2-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 570.71 g/mol, XLogP of 6.84, 10 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-[3-[[cyclopropyl(oxetan-3-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130289390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).