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

C35H31ClFN3O3 — CID 145431300

IUPAC1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C35H31ClFN3O3/c36-32-14-27(20-40-11-10-25(19-40)35(41)42)34(43-21-23-12-22(16-38)17-39-18-23)15-26(32)13-24-8-9-30-28(24)5-3-6-29(30)31-4-1-2-7-33(31)37/h1-7,12,14-15,17-18,24-25H,8-11,13,19-21H2,(H,41,42)/t24-,25?/m1/s1
InChIKeyWVDZIUKGGAGRBC-IKOFQBKESA-N
MW596.10 g/mol
LogP7.17
Rot. Bonds9

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

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 145431300) has the molecular formula C35H31ClFN3O3 and a molecular weight of 596.10 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID145431300
Molecular FormulaC35H31ClFN3O3
Molecular Weight596.10 g/mol
Exact Mass595.20
IUPAC Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C35H31ClFN3O3/c36-32-14-27(20-40-11-10-25(19-40)35(41)42)34(43-21-23-12-22(16-38)17-39-18-23)15-26(32)13-24-8-9-30-28(24)5-3-6-29(30)31-4-1-2-7-33(31)37/h1-7,12,14-15,17-18,24-25H,8-11,13,19-21H2,(H,41,42)/t24-,25?/m1/s1
InChIKeyWVDZIUKGGAGRBC-IKOFQBKESA-N
XLogP7.17
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 145431300) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is N#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WVDZIUKGGAGRBC-IKOFQBKESA-N. The full InChI is InChI=1S/C35H31ClFN3O3/c36-32-14-27(20-40-11-10-25(19-40)35(41)42)34(43-21-23-12-22(16-38)17-39-18-23)15-26(32)13-24-8-9-30-28(24)5-3-6-29(30)31-4-1-2-7-33(31)37/h1-7,12,14-15,17-18,24-25H,8-11,13,19-21H2,(H,41,42)/t24-,25?/m1/s1.
What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 596.10 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145431300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).