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

C32H36FN9O4 — CID 118980380

IUPAC2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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)C2(O)CNC2)C[C@H]1F
InChIInChI=1S/C32H36FN9O4/c33-26-15-42(30(43)32(44)18-35-19-32)8-7-28(26)46-27-6-1-21(13-22(27)14-34)29-36-20-37-31(39-29)38-23-2-4-24(5-3-23)40-9-11-41(12-10-40)25-16-45-17-25/h1-6,13,20,25-26,28,35,44H,7-12,15-19H2,(H,36,37,38,39)/t26-,28+/m1/s1
InChIKeyCVQXZCGZYLHTSB-IAPPQJPRSA-N
MW629.70 g/mol
LogP1.33
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-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 118980380) has the molecular formula C32H36FN9O4 and a molecular weight of 629.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980380
Molecular FormulaC32H36FN9O4
Molecular Weight629.70 g/mol
Exact Mass629.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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)C2(O)CNC2)C[C@H]1F
InChIInChI=1S/C32H36FN9O4/c33-26-15-42(30(43)32(44)18-35-19-32)8-7-28(26)46-27-6-1-21(13-22(27)14-34)29-36-20-37-31(39-29)38-23-2-4-24(5-3-23)40-9-11-41(12-10-40)25-16-45-17-25/h1-6,13,20,25-26,28,35,44H,7-12,15-19H2,(H,36,37,38,39)/t26-,28+/m1/s1
InChIKeyCVQXZCGZYLHTSB-IAPPQJPRSA-N
XLogP1.33
TPSA152.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 51.33
H-Bond Donors ≤ 53
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-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980380) is 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-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)C2(O)CNC2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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 CVQXZCGZYLHTSB-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H36FN9O4/c33-26-15-42(30(43)32(44)18-35-19-32)8-7-28(26)46-27-6-1-21(13-22(27)14-34)29-36-20-37-31(39-29)38-23-2-4-24(5-3-23)40-9-11-41(12-10-40)25-16-45-17-25/h1-6,13,20,25-26,28,35,44H,7-12,15-19H2,(H,36,37,38,39)/t26-,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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-(3-hydroxyazetidine-3-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 629.70 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(3-hydroxyazetidine-3-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 118980380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).