2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

C32H36FN9O3 — CID 145052554

IUPAC2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#CCCC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN9O3/c33-27-18-42(30(43)2-1-10-34)11-9-29(27)45-28-8-3-22(16-23(28)17-35)31-36-21-37-32(39-31)38-24-4-6-25(7-5-24)40-12-14-41(15-13-40)26-19-44-20-26/h3-8,16,21,26-27,29,31H,1-2,9,11-15,18-20H2,(H2,36,37,38,39)/t27-,29+,31?/m1/s1
InChIKeyZPEMIQIHZHDUFO-ANQMJCTNSA-N
MW613.70 g/mol
LogP2.80
Rot. Bonds8

About 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 145052554) has the molecular formula C32H36FN9O3 and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID145052554
Molecular FormulaC32H36FN9O3
Molecular Weight613.70 g/mol
Exact Mass613.29
IUPAC Name2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#CCCC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN9O3/c33-27-18-42(30(43)2-1-10-34)11-9-29(27)45-28-8-3-22(16-23(28)17-35)31-36-21-37-32(39-31)38-24-4-6-25(7-5-24)40-12-14-41(15-13-40)26-19-44-20-26/h3-8,16,21,26-27,29,31H,1-2,9,11-15,18-20H2,(H2,36,37,38,39)/t27-,29+,31?/m1/s1
InChIKeyZPEMIQIHZHDUFO-ANQMJCTNSA-N
XLogP2.80
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile with MolForge

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Related Compounds

CID 118979099
CID 118979099
CID 118979442
CID 118979442
CID 118979482
CID 118979482
CID 118979533
CID 118979533
CID 118979560
CID 118979560
CID 118979953
CID 118979953
CID 118980002
CID 118980002
CID 118980085
CID 118980085
CID 118980108
CID 118980108
CID 118980141
CID 118980141
CID 118980285
CID 118980285
CID 118980337
CID 118980337

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 145052554) is 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is N#CCCC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is ZPEMIQIHZHDUFO-ANQMJCTNSA-N. The full InChI is InChI=1S/C32H36FN9O3/c33-27-18-42(30(43)2-1-10-34)11-9-29(27)45-28-8-3-22(16-23(28)17-35)31-36-21-37-32(39-31)38-24-4-6-25(7-5-24)40-12-14-41(15-13-40)26-19-44-20-26/h3-8,16,21,26-27,29,31H,1-2,9,11-15,18-20H2,(H2,36,37,38,39)/t27-,29+,31?/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 613.70 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 145052554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).