5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C44H49ClFN5O4 — CID 138616529

IUPAC5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCC2CCC(=O)N2C)cc1Cl
InChIInChI=1S/C44H49ClFN5O4/c1-29-35(6-4-9-40(29)53-19-5-16-51-17-14-33(46)15-18-51)36-7-3-8-38-37(36)11-12-41(38)55-43-22-42(54-28-31-20-30(23-47)24-48-25-31)32(21-39(43)45)26-49-27-34-10-13-44(52)50(34)2/h3-4,6-9,20-22,24-25,33-34,41,49H,5,10-19,26-28H2,1-2H3/t34?,41-/m0/s1
InChIKeyCVNKBDMMWHQHJT-SCNFVFJSSA-N
MW766.36 g/mol
LogP8.14
Rot. Bonds15

About 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616529) has the molecular formula C44H49ClFN5O4 and a molecular weight of 766.36 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID138616529
Molecular FormulaC44H49ClFN5O4
Molecular Weight766.36 g/mol
Exact Mass765.35
IUPAC Name5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCC2CCC(=O)N2C)cc1Cl
InChIInChI=1S/C44H49ClFN5O4/c1-29-35(6-4-9-40(29)53-19-5-16-51-17-14-33(46)15-18-51)36-7-3-8-38-37(36)11-12-41(38)55-43-22-42(54-28-31-20-30(23-47)24-48-25-31)32(21-39(43)45)26-49-27-34-10-13-44(52)50(34)2/h3-4,6-9,20-22,24-25,33-34,41,49H,5,10-19,26-28H2,1-2H3/t34?,41-/m0/s1
InChIKeyCVNKBDMMWHQHJT-SCNFVFJSSA-N
XLogP8.14
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.36
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]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-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616529) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCC2CCC(=O)N2C)cc1Cl.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is CVNKBDMMWHQHJT-SCNFVFJSSA-N. The full InChI is InChI=1S/C44H49ClFN5O4/c1-29-35(6-4-9-40(29)53-19-5-16-51-17-14-33(46)15-18-51)36-7-3-8-38-37(36)11-12-41(38)55-43-22-42(54-28-31-20-30(23-47)24-48-25-31)32(21-39(43)45)26-49-27-34-10-13-44(52)50(34)2/h3-4,6-9,20-22,24-25,33-34,41,49H,5,10-19,26-28H2,1-2H3/t34?,41-/m0/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 766.36 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).