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

C33H38FN9O3 — CID 139353998

IUPAC2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC/N=C/CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H38FN9O3/c1-36-11-9-31(44)43-14-10-30(28(34)19-43)46-29-8-3-23(17-24(29)18-35)32-37-22-38-33(40-32)39-25-4-6-26(7-5-25)41-12-2-13-42(16-15-41)27-20-45-21-27/h3-8,11,17,22,27-28,30H,2,9-10,12-16,19-21H2,1H3,(H,37,38,39,40)/b36-11+/t28-,30+/m1/s1
InChIKeyAFTBLZUGNQOGDO-KCAULWIKSA-N
MW627.73 g/mol
LogP3.47
Rot. Bonds9

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

2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353998) has the molecular formula C33H38FN9O3 and a molecular weight of 627.73 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID139353998
Molecular FormulaC33H38FN9O3
Molecular Weight627.73 g/mol
Exact Mass627.31
IUPAC Name2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC/N=C/CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H38FN9O3/c1-36-11-9-31(44)43-14-10-30(28(34)19-43)46-29-8-3-23(17-24(29)18-35)32-37-22-38-33(40-32)39-25-4-6-26(7-5-25)41-12-2-13-42(16-15-41)27-20-45-21-27/h3-8,11,17,22,27-28,30H,2,9-10,12-16,19-21H2,1H3,(H,37,38,39,40)/b36-11+/t28-,30+/m1/s1
InChIKeyAFTBLZUGNQOGDO-KCAULWIKSA-N
XLogP3.47
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353998) is 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C/N=C/CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is AFTBLZUGNQOGDO-KCAULWIKSA-N. The full InChI is InChI=1S/C33H38FN9O3/c1-36-11-9-31(44)43-14-10-30(28(34)19-43)46-29-8-3-23(17-24(29)18-35)32-37-22-38-33(40-32)39-25-4-6-26(7-5-25)41-12-2-13-42(16-15-41)27-20-45-21-27/h3-8,11,17,22,27-28,30H,2,9-10,12-16,19-21H2,1H3,(H,37,38,39,40)/b36-11+/t28-,30+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 627.73 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(3-methyliminopropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).