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

C31H31F2N11O3 — CID 118979807

IUPAC5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)c(F)c3)n2)ccc1O[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F
InChIInChI=1S/C31H31F2N11O3/c32-23-12-21(2-3-26(23)43-9-7-42(8-10-43)22-16-46-17-22)38-31-36-18-35-29(39-31)19-1-4-27(20(11-19)13-34)47-28-5-6-44(15-24(28)33)30(45)25-14-37-41-40-25/h1-4,11-12,14,18,22,24,28H,5-10,15-17H2,(H,37,40,41)(H,35,36,38,39)/t24-,28+/m1/s1
InChIKeyCKWKONGYUXCCRO-YWEHKCAJSA-N
MW643.66 g/mol
LogP2.56
Rot. Bonds8

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

5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118979807) has the molecular formula C31H31F2N11O3 and a molecular weight of 643.66 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118979807
Molecular FormulaC31H31F2N11O3
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Name5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)c(F)c3)n2)ccc1O[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F
InChIInChI=1S/C31H31F2N11O3/c32-23-12-21(2-3-26(23)43-9-7-42(8-10-43)22-16-46-17-22)38-31-36-18-35-29(39-31)19-1-4-27(20(11-19)13-34)47-28-5-6-44(15-24(28)33)30(45)25-14-37-41-40-25/h1-4,11-12,14,18,22,24,28H,5-10,15-17H2,(H,37,40,41)(H,35,36,38,39)/t24-,28+/m1/s1
InChIKeyCKWKONGYUXCCRO-YWEHKCAJSA-N
XLogP2.56
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 52.56
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 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile (CID 118979807) is 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)c(F)c3)n2)ccc1O[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F.
What is the InChIKey of 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is CKWKONGYUXCCRO-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H31F2N11O3/c32-23-12-21(2-3-26(23)43-9-7-42(8-10-43)22-16-46-17-22)38-31-36-18-35-29(39-31)19-1-4-27(20(11-19)13-34)47-28-5-6-44(15-24(28)33)30(45)25-14-37-41-40-25/h1-4,11-12,14,18,22,24,28H,5-10,15-17H2,(H,37,40,41)(H,35,36,38,39)/t24-,28+/m1/s1.
What are the key properties of 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 643.66 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).