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

C32H34FN11O3 — CID 118979506

IUPAC2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)nn1
InChIInChI=1S/C32H34FN11O3/c1-41-17-27(39-40-41)31(45)44-9-8-29(26(33)16-44)47-28-7-2-21(14-22(28)15-34)30-35-20-36-32(38-30)37-23-3-5-24(6-4-23)42-10-12-43(13-11-42)25-18-46-19-25/h2-7,14,17,20,25-26,29H,8-13,16,18-19H2,1H3,(H,35,36,37,38)/t26-,29+/m1/s1
InChIKeyQWNVCHBNAFIWBO-UHSQPCAPSA-N
MW639.70 g/mol
LogP2.43
Rot. Bonds8

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

2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979506) has the molecular formula C32H34FN11O3 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979506
Molecular FormulaC32H34FN11O3
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Name2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)nn1
InChIInChI=1S/C32H34FN11O3/c1-41-17-27(39-40-41)31(45)44-9-8-29(26(33)16-44)47-28-7-2-21(14-22(28)15-34)30-35-20-36-32(38-30)37-23-3-5-24(6-4-23)42-10-12-43(13-11-42)25-18-46-19-25/h2-7,14,17,20,25-26,29H,8-13,16,18-19H2,1H3,(H,35,36,37,38)/t26-,29+/m1/s1
InChIKeyQWNVCHBNAFIWBO-UHSQPCAPSA-N
XLogP2.43
TPSA150.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979506) is 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is Cn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)nn1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is QWNVCHBNAFIWBO-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H34FN11O3/c1-41-17-27(39-40-41)31(45)44-9-8-29(26(33)16-44)47-28-7-2-21(14-22(28)15-34)30-35-20-36-32(38-30)37-23-3-5-24(6-4-23)42-10-12-43(13-11-42)25-18-46-19-25/h2-7,14,17,20,25-26,29H,8-13,16,18-19H2,1H3,(H,35,36,37,38)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 639.70 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).