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

C43H47Cl2FN4O3 — CID 138617014

IUPAC5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCCCC6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2F)c1
InChIInChI=1S/C43H47Cl2FN4O3/c44-36-22-31(27-49-38-13-3-2-12-37(38)46)41(52-28-30-21-29(24-47)25-48-26-30)23-42(36)53-39-16-15-33-32(9-6-10-34(33)39)35-11-7-14-40(43(35)45)51-20-8-19-50-17-4-1-5-18-50/h6-7,9-11,14,21-23,25-26,37-39,49H,1-5,8,12-13,15-20,27-28H2/t37-,38+,39-/m0/s1
InChIKeyRKNCLCKHGWXRPC-PQRPKFJBSA-N
MW757.78 g/mol
LogP10.20
Rot. Bonds14

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

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138617014) has the molecular formula C43H47Cl2FN4O3 and a molecular weight of 757.78 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID138617014
Molecular FormulaC43H47Cl2FN4O3
Molecular Weight757.78 g/mol
Exact Mass756.30
IUPAC Name5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCCCC6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2F)c1
InChIInChI=1S/C43H47Cl2FN4O3/c44-36-22-31(27-49-38-13-3-2-12-37(38)46)41(52-28-30-21-29(24-47)25-48-26-30)23-42(36)53-39-16-15-33-32(9-6-10-34(33)39)35-11-7-14-40(43(35)45)51-20-8-19-50-17-4-1-5-18-50/h6-7,9-11,14,21-23,25-26,37-39,49H,1-5,8,12-13,15-20,27-28H2/t37-,38+,39-/m0/s1
InChIKeyRKNCLCKHGWXRPC-PQRPKFJBSA-N
XLogP10.20
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.78
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]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-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138617014) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCCCC6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2F)c1.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is RKNCLCKHGWXRPC-PQRPKFJBSA-N. The full InChI is InChI=1S/C43H47Cl2FN4O3/c44-36-22-31(27-49-38-13-3-2-12-37(38)46)41(52-28-30-21-29(24-47)25-48-26-30)23-42(36)53-39-16-15-33-32(9-6-10-34(33)39)35-11-7-14-40(43(35)45)51-20-8-19-50-17-4-1-5-18-50/h6-7,9-11,14,21-23,25-26,37-39,49H,1-5,8,12-13,15-20,27-28H2/t37-,38+,39-/m0/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 757.78 g/mol, XLogP of 10.20, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138617014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).