5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H46Cl2FN5O4 — CID 138616510

IUPAC5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC1(F)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cncc(C#N)c4)c(CN[C@H]4CCC(=O)NC4)cc3Cl)c2Cl)CC1
InChIInChI=1S/C43H46Cl2FN5O4/c1-43(46)13-16-51(17-14-43)15-4-18-53-38-8-3-7-35(42(38)45)32-5-2-6-34-33(32)10-11-37(34)55-40-21-39(54-27-29-19-28(22-47)23-48-24-29)30(20-36(40)44)25-49-31-9-12-41(52)50-26-31/h2-3,5-8,19-21,23-24,31,37,49H,4,9-18,25-27H2,1H3,(H,50,52)/t31-,37-/m0/s1
InChIKeyMZSWLXRWXLSILB-WOGQQFDQSA-N
MW786.78 g/mol
LogP8.53
Rot. Bonds14

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616510) has the molecular formula C43H46Cl2FN5O4 and a molecular weight of 786.78 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID138616510
Molecular FormulaC43H46Cl2FN5O4
Molecular Weight786.78 g/mol
Exact Mass785.29
IUPAC Name5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC1(F)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cncc(C#N)c4)c(CN[C@H]4CCC(=O)NC4)cc3Cl)c2Cl)CC1
InChIInChI=1S/C43H46Cl2FN5O4/c1-43(46)13-16-51(17-14-43)15-4-18-53-38-8-3-7-35(42(38)45)32-5-2-6-34-33(32)10-11-37(34)55-40-21-39(54-27-29-19-28(22-47)23-48-24-29)30(20-36(40)44)25-49-31-9-12-41(52)50-26-31/h2-3,5-8,19-21,23-24,31,37,49H,4,9-18,25-27H2,1H3,(H,50,52)/t31-,37-/m0/s1
InChIKeyMZSWLXRWXLSILB-WOGQQFDQSA-N
XLogP8.53
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.78
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616510) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC1(F)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cncc(C#N)c4)c(CN[C@H]4CCC(=O)NC4)cc3Cl)c2Cl)CC1.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is MZSWLXRWXLSILB-WOGQQFDQSA-N. The full InChI is InChI=1S/C43H46Cl2FN5O4/c1-43(46)13-16-51(17-14-43)15-4-18-53-38-8-3-7-35(42(38)45)32-5-2-6-34-33(32)10-11-37(34)55-40-21-39(54-27-29-19-28(22-47)23-48-24-29)30(20-36(40)44)25-49-31-9-12-41(52)50-26-31/h2-3,5-8,19-21,23-24,31,37,49H,4,9-18,25-27H2,1H3,(H,50,52)/t31-,37-/m0/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 786.78 g/mol, XLogP of 8.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).