5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C33H29ClFN3O3 — CID 134164902

IUPAC5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC[C@@H](O)C2)c1
InChIInChI=1S/C33H29ClFN3O3/c34-29-13-23(18-38-11-10-24(39)19-38)32(40-20-22-12-21(15-36)16-37-17-22)14-33(29)41-31-9-8-26-25(5-3-6-28(26)31)27-4-1-2-7-30(27)35/h1-7,12-14,16-17,24,31,39H,8-11,18-20H2/t24-,31+/m1/s1
InChIKeyRDUWCCFSGRGLPM-XJFCNFDWSA-N
MW570.06 g/mol
LogP6.62
Rot. Bonds8

About 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134164902) has the molecular formula C33H29ClFN3O3 and a molecular weight of 570.06 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134164902
Molecular FormulaC33H29ClFN3O3
Molecular Weight570.06 g/mol
Exact Mass569.19
IUPAC Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC[C@@H](O)C2)c1
InChIInChI=1S/C33H29ClFN3O3/c34-29-13-23(18-38-11-10-24(39)19-38)32(40-20-22-12-21(15-36)16-37-17-22)14-33(29)41-31-9-8-26-25(5-3-6-28(26)31)27-4-1-2-7-30(27)35/h1-7,12-14,16-17,24,31,39H,8-11,18-20H2/t24-,31+/m1/s1
InChIKeyRDUWCCFSGRGLPM-XJFCNFDWSA-N
XLogP6.62
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[4-Chloro-5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019689
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164865
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164888
5-[[4-Chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 162350063
5-[[4-Chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 162350067
5-[[4-Chloro-5-[[3-[3-chloro-2-(3-piperidin-1-ylpropoxy)-4-pyridinyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)-methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 156014855
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164862
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 134164870
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164876
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 134164886
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164890
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164897

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134164902) is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC[C@@H](O)C2)c1.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is RDUWCCFSGRGLPM-XJFCNFDWSA-N. The full InChI is InChI=1S/C33H29ClFN3O3/c34-29-13-23(18-38-11-10-24(39)19-38)32(40-20-22-12-21(15-36)16-37-17-22)14-33(29)41-31-9-8-26-25(5-3-6-28(26)31)27-4-1-2-7-30(27)35/h1-7,12-14,16-17,24,31,39H,8-11,18-20H2/t24-,31+/m1/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 570.06 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134164902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).