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

C31H32FN11O3 — CID 118978865

IUPAC2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C31H32FN11O3/c32-25-15-43(30(44)29-35-19-37-40-29)8-7-27(25)46-26-6-1-20(13-21(26)14-33)28-34-18-36-31(39-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-16-45-17-24/h1-6,13,18-19,24-25,27H,7-12,15-17H2,(H,35,37,40)(H,34,36,38,39)/t25-,27+/m1/s1
InChIKeyKNQGQSHDLOCMSE-VPUSJEBWSA-N
MW625.67 g/mol
LogP2.42
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-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 118978865) has the molecular formula C31H32FN11O3 and a molecular weight of 625.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978865
Molecular FormulaC31H32FN11O3
Molecular Weight625.67 g/mol
Exact Mass625.27
IUPAC Name2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C31H32FN11O3/c32-25-15-43(30(44)29-35-19-37-40-29)8-7-27(25)46-26-6-1-20(13-21(26)14-33)28-34-18-36-31(39-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-16-45-17-24/h1-6,13,18-19,24-25,27H,7-12,15-17H2,(H,35,37,40)(H,34,36,38,39)/t25-,27+/m1/s1
InChIKeyKNQGQSHDLOCMSE-VPUSJEBWSA-N
XLogP2.42
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978865) is 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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 KNQGQSHDLOCMSE-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H32FN11O3/c32-25-15-43(30(44)29-35-19-37-40-29)8-7-27(25)46-26-6-1-20(13-21(26)14-33)28-34-18-36-31(39-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-16-45-17-24/h1-6,13,18-19,24-25,27H,7-12,15-17H2,(H,35,37,40)(H,34,36,38,39)/t25-,27+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-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 625.67 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-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 118978865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).