(2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

C31H25ClFN3O4 — CID 134164984

About (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134164984) has the molecular formula C31H25ClFN3O4 and a molecular weight of 558.01 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 134164984
• Molecular Formula: C31H25ClFN3O4
• Molecular Weight: 558.01 g/mol
• Exact Mass: 557.15
• IUPAC Name: (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(-c2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C31H25ClFN3O4/c32-26-11-20(16-36-28(17-37)31(38)39)25(19-10-18(13-34)14-35-15-19)12-30(26)40-29-9-8-22-21(5-3-6-24(22)29)23-4-1-2-7-27(23)33/h1-7,10-12,14-15,28-29,36-37H,8-9,16-17H2,(H,38,39)/t28-,29-/m0/s1
• InChIKey: NTCIEFMYIQMIPR-VMPREFPWSA-N
• XLogP: 5.68
• TPSA: 115.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134164984) is (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(-c2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is NTCIEFMYIQMIPR-VMPREFPWSA-N. The full InChI is InChI=1S/C31H25ClFN3O4/c32-26-11-20(16-36-28(17-37)31(38)39)25(19-10-18(13-34)14-35-15-19)12-30(26)40-29-9-8-22-21(5-3-6-24(22)29)23-4-1-2-7-27(23)33/h1-7,10-12,14-15,28-29,36-37H,8-9,16-17H2,(H,38,39)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 558.01 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134164984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).