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

C31H31F2N9O3 — CID 118979560

IUPAC2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H31F2N9O3/c32-24-14-22(2-3-26(24)41-11-9-40(10-12-41)23-17-44-18-23)38-31-37-19-36-30(39-31)20-1-4-27(21(13-20)15-35)45-28-6-8-42(16-25(28)33)29(43)5-7-34/h1-4,13-14,19,23,25,28H,5-6,8-12,16-18H2,(H,36,37,38,39)/t25-,28+/m1/s1
InChIKeyWCLJFOSBOGMLNI-NAKRPHOHSA-N
MW615.65 g/mol
LogP3.05
Rot. Bonds8

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

2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979560) has the molecular formula C31H31F2N9O3 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979560
Molecular FormulaC31H31F2N9O3
Molecular Weight615.65 g/mol
Exact Mass615.25
IUPAC Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H31F2N9O3/c32-24-14-22(2-3-26(24)41-11-9-40(10-12-41)23-17-44-18-23)38-31-37-19-36-30(39-31)20-1-4-27(21(13-20)15-35)45-28-6-8-42(16-25(28)33)29(43)5-7-34/h1-4,13-14,19,23,25,28H,5-6,8-12,16-18H2,(H,36,37,38,39)/t25-,28+/m1/s1
InChIKeyWCLJFOSBOGMLNI-NAKRPHOHSA-N
XLogP3.05
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979560) is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#CCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is WCLJFOSBOGMLNI-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H31F2N9O3/c32-24-14-22(2-3-26(24)41-11-9-40(10-12-41)23-17-44-18-23)38-31-37-19-36-30(39-31)20-1-4-27(21(13-20)15-35)45-28-6-8-42(16-25(28)33)29(43)5-7-34/h1-4,13-14,19,23,25,28H,5-6,8-12,16-18H2,(H,36,37,38,39)/t25-,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 615.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).