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

C34H29ClFN3O5 — CID 145431314

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid (PubChem CID 145431314) has the molecular formula C34H29ClFN3O5 and a molecular weight of 614.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid
• PubChem CID: 145431314
• Molecular Formula: C34H29ClFN3O5
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid
• SMILES: N#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CC(=O)O)C(=O)O)c1
• InChI: InChI=1S/C34H29ClFN3O5/c35-29-12-24(18-39-31(34(42)43)14-33(40)41)32(44-19-21-10-20(15-37)16-38-17-21)13-23(29)11-22-8-9-27-25(22)5-3-6-26(27)28-4-1-2-7-30(28)36/h1-7,10,12-13,16-17,22,31,39H,8-9,11,14,18-19H2,(H,40,41)(H,42,43)/t22-,31?/m1/s1
• InChIKey: MXQLSJZBOGBWPR-HJZHLRNFSA-N
• XLogP: 6.28
• TPSA: 132.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	6.28
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-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid (CID 145431314) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid is N#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CC(=O)O)C(=O)O)c1.

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

The InChIKey is MXQLSJZBOGBWPR-HJZHLRNFSA-N. The full InChI is InChI=1S/C34H29ClFN3O5/c35-29-12-24(18-39-31(34(42)43)14-33(40)41)32(44-19-21-10-20(15-37)16-38-17-21)13-23(29)11-22-8-9-27-25(22)5-3-6-26(27)28-4-1-2-7-30(28)36/h1-7,10,12-13,16-17,22,31,39H,8-9,11,14,18-19H2,(H,40,41)(H,42,43)/t22-,31?/m1/s1.

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid has a molecular weight of 614.07 g/mol, XLogP of 6.28, 12 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-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]butanedioic acid is sourced from PubChem (CID 145431314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).