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

C33H31ClFN3O3 — CID 159066277

IUPAC5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCOC[C@@H](C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C33H31ClFN3O3/c1-21(19-39-2)38-18-24-13-29(34)33(14-32(24)40-20-23-12-22(15-36)16-37-17-23)41-31-11-10-26-25(7-5-8-28(26)31)27-6-3-4-9-30(27)35/h3-9,12-14,16-17,21,31,38H,10-11,18-20H2,1-2H3/t21-,31+/m1/s1
InChIKeyPELHTCUEDYQUJG-UKPGIYTDSA-N
MW572.08 g/mol
LogP7.18
Rot. Bonds11

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

5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 159066277) has the molecular formula C33H31ClFN3O3 and a molecular weight of 572.08 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID159066277
Molecular FormulaC33H31ClFN3O3
Molecular Weight572.08 g/mol
Exact Mass571.20
IUPAC Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCOC[C@@H](C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C33H31ClFN3O3/c1-21(19-39-2)38-18-24-13-29(34)33(14-32(24)40-20-23-12-22(15-36)16-37-17-23)41-31-11-10-26-25(7-5-8-28(26)31)27-6-3-4-9-30(27)35/h3-9,12-14,16-17,21,31,38H,10-11,18-20H2,1-2H3/t21-,31+/m1/s1
InChIKeyPELHTCUEDYQUJG-UKPGIYTDSA-N
XLogP7.18
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 57.18
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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxypentan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159371683
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433498
5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 145431330
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134165150
5-[[4-chloro-5-[[(1S)-4-(3-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161260644
5-[[4-chloro-5-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;bis(5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[(1S)-4-(2-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile);(2R)-2-[[5-chloro-2-methoxy-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-1-ol
CID 159360186
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165008
(3R)-3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]butanamide;(4R)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanoic acid;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,3S)-3-hydroxybutan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-3-methylbutan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158626136
5-[[4-chloro-2-[[[(1R)-1,2-dihydroxyethyl]amino]methyl]-5-[[(1S)-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 134165189

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-[[[(2R)-1-methoxypropan-2-yl]amino]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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 159066277) is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]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-[[[(2R)-1-methoxypropan-2-yl]amino]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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is COC[C@@H](C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is PELHTCUEDYQUJG-UKPGIYTDSA-N. The full InChI is InChI=1S/C33H31ClFN3O3/c1-21(19-39-2)38-18-24-13-29(34)33(14-32(24)40-20-23-12-22(15-36)16-37-17-23)41-31-11-10-26-25(7-5-8-28(26)31)27-6-3-4-9-30(27)35/h3-9,12-14,16-17,21,31,38H,10-11,18-20H2,1-2H3/t21-,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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 572.08 g/mol, XLogP of 7.18, 11 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-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 159066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).