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

C32H29Cl2N3O3 — CID 161260644

IUPAC5-[[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
SMILESC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(Cl)c4)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C32H29Cl2N3O3/c1-20(18-38)37-17-24-12-29(34)32(13-31(24)39-19-22-10-21(14-35)15-36-16-22)40-30-9-8-27-26(6-3-7-28(27)30)23-4-2-5-25(33)11-23/h2-7,10-13,15-16,20,30,37-38H,8-9,17-19H2,1H3/t20-,30+/m1/s1
InChIKeyXNTSDAJBBAIAOH-KEEVHDRGSA-N
MW574.51 g/mol
LogP7.04
Rot. Bonds10

About 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

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 (PubChem CID 161260644) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID161260644
Molecular FormulaC32H29Cl2N3O3
Molecular Weight574.51 g/mol
Exact Mass573.16
IUPAC Name5-[[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
SMILESC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(Cl)c4)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C32H29Cl2N3O3/c1-20(18-38)37-17-24-12-29(34)32(13-31(24)39-19-22-10-21(14-35)15-36-16-22)40-30-9-8-27-26(6-3-7-28(27)30)23-4-2-5-25(33)11-23/h2-7,10-13,15-16,20,30,37-38H,8-9,17-19H2,1H3/t20-,30+/m1/s1
InChIKeyXNTSDAJBBAIAOH-KEEVHDRGSA-N
XLogP7.04
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165159
5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 156665072
5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 153338875
5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 156665070
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
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165140
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236473
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236545
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(Cl)c4)cccc32)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 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?
The InChIKey is XNTSDAJBBAIAOH-KEEVHDRGSA-N. The full InChI is InChI=1S/C32H29Cl2N3O3/c1-20(18-38)37-17-24-12-29(34)32(13-31(24)39-19-22-10-21(14-35)15-36-16-22)40-30-9-8-27-26(6-3-7-28(27)30)23-4-2-5-25(33)11-23/h2-7,10-13,15-16,20,30,37-38H,8-9,17-19H2,1H3/t20-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.51 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161260644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).