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

C33H37FN8O4 — CID 118980003

IUPAC2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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)C2CC(O)C2)C[C@H]1F
InChIInChI=1S/C33H37FN8O4/c34-28-17-42(32(44)22-14-27(43)15-22)8-7-30(28)46-29-6-1-21(13-23(29)16-35)31-36-20-37-33(39-31)38-24-2-4-25(5-3-24)40-9-11-41(12-10-40)26-18-45-19-26/h1-6,13,20,22,26-28,30,43H,7-12,14-15,17-19H2,(H,36,37,38,39)/t22?,27?,28-,30+/m1/s1
InChIKeyFBVLHAUEQLPGAU-ILBGSUSBSA-N
MW628.71 g/mol
LogP2.76
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980003) has the molecular formula C33H37FN8O4 and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980003
Molecular FormulaC33H37FN8O4
Molecular Weight628.71 g/mol
Exact Mass628.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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)C2CC(O)C2)C[C@H]1F
InChIInChI=1S/C33H37FN8O4/c34-28-17-42(32(44)22-14-27(43)15-22)8-7-30(28)46-29-6-1-21(13-23(29)16-35)31-36-20-37-33(39-31)38-24-2-4-25(5-3-24)40-9-11-41(12-10-40)26-18-45-19-26/h1-6,13,20,22,26-28,30,43H,7-12,14-15,17-19H2,(H,36,37,38,39)/t22?,27?,28-,30+/m1/s1
InChIKeyFBVLHAUEQLPGAU-ILBGSUSBSA-N
XLogP2.76
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
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)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980003) is 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)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)C2CC(O)C2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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 FBVLHAUEQLPGAU-ILBGSUSBSA-N. The full InChI is InChI=1S/C33H37FN8O4/c34-28-17-42(32(44)22-14-27(43)15-22)8-7-30(28)46-29-6-1-21(13-23(29)16-35)31-36-20-37-33(39-31)38-24-2-4-25(5-3-24)40-9-11-41(12-10-40)26-18-45-19-26/h1-6,13,20,22,26-28,30,43H,7-12,14-15,17-19H2,(H,36,37,38,39)/t22?,27?,28-,30+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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-(3-hydroxycyclobutanecarbonyl)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 628.71 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(3-hydroxycyclobutanecarbonyl)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 118980003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).