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

C35H33ClFN3O5 — CID 145431295

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 145431295) has the molecular formula C35H33ClFN3O5 and a molecular weight of 630.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 145431295
• Molecular Formula: C35H33ClFN3O5
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.21
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1cccc(-c2cccc3c2CC(C)C3Cc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1F
• InChI: InChI=1S/C35H33ClFN3O5/c1-20-9-29-25(27-7-4-8-32(44-2)34(27)37)5-3-6-26(29)28(20)11-23-13-33(45-19-22-10-21(14-38)15-39-16-22)24(12-30(23)36)17-40-31(18-41)35(42)43/h3-8,10,12-13,15-16,20,28,31,40-41H,9,11,17-19H2,1-2H3,(H,42,43)
• InChIKey: LAPKPGVQYFEUHU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 145431295) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is COc1cccc(-c2cccc3c2CC(C)C3Cc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1F.

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

The InChIKey is LAPKPGVQYFEUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN3O5/c1-20-9-29-25(27-7-4-8-32(44-2)34(27)37)5-3-6-26(29)28(20)11-23-13-33(45-19-22-10-21(14-38)15-39-16-22)24(12-30(23)36)17-40-31(18-41)35(42)43/h3-8,10,12-13,15-16,20,28,31,40-41H,9,11,17-19H2,1-2H3,(H,42,43).

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 630.12 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).