2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid

C34H31ClFN3O4 — CID 145431299

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 145431299) has the molecular formula C34H31ClFN3O4 and a molecular weight of 600.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 145431299
• Molecular Formula: C34H31ClFN3O4
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NCc1cc(Cl)c(CC2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C34H31ClFN3O4/c1-20(40)33(34(41)42)39-18-25-13-30(35)24(14-32(25)43-19-22-11-21(15-37)16-38-17-22)12-23-9-10-28-26(23)6-4-7-27(28)29-5-2-3-8-31(29)36/h2-8,11,13-14,16-17,20,23,33,39-40H,9-10,12,18-19H2,1H3,(H,41,42)
• InChIKey: LIOSCWDSDQWMTI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 115.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid (CID 145431299) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid is CC(O)C(NCc1cc(Cl)c(CC2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O.

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

The InChIKey is LIOSCWDSDQWMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN3O4/c1-20(40)33(34(41)42)39-18-25-13-30(35)24(14-32(25)43-19-22-11-21(15-37)16-38-17-22)12-23-9-10-28-26(23)6-4-7-27(28)29-5-2-3-8-31(29)36/h2-8,11,13-14,16-17,20,23,33,39-40H,9-10,12,18-19H2,1H3,(H,41,42).

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 600.09 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145431299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).