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

C32H32F2N10O3 — CID 118979369

IUPAC2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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)c2ccn[nH]2)CC1(F)F
InChIInChI=1S/C32H32F2N10O3/c33-32(34)19-44(30(45)26-7-9-38-41-26)10-8-28(32)47-27-6-1-21(15-22(27)16-35)29-36-20-37-31(40-29)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-46-18-25/h1-7,9,15,20,25,28H,8,10-14,17-19H2,(H,38,41)(H,36,37,39,40)/t28-/m0/s1
InChIKeyPIXYDLJFILEYFY-NDEPHWFRSA-N
MW642.67 g/mol
LogP3.33
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 118979369) has the molecular formula C32H32F2N10O3 and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 CID118979369
Molecular FormulaC32H32F2N10O3
Molecular Weight642.67 g/mol
Exact Mass642.26
IUPAC Name2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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)c2ccn[nH]2)CC1(F)F
InChIInChI=1S/C32H32F2N10O3/c33-32(34)19-44(30(45)26-7-9-38-41-26)10-8-28(32)47-27-6-1-21(15-22(27)16-35)29-36-20-37-31(40-29)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-46-18-25/h1-7,9,15,20,25,28H,8,10-14,17-19H2,(H,38,41)(H,36,37,39,40)/t28-/m0/s1
InChIKeyPIXYDLJFILEYFY-NDEPHWFRSA-N
XLogP3.33
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 53.33
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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 118979369) is 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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)c2ccn[nH]2)CC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 PIXYDLJFILEYFY-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32F2N10O3/c33-32(34)19-44(30(45)26-7-9-38-41-26)10-8-28(32)47-27-6-1-21(15-22(27)16-35)29-36-20-37-31(40-29)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-46-18-25/h1-7,9,15,20,25,28H,8,10-14,17-19H2,(H,38,41)(H,36,37,39,40)/t28-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 642.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-(1H-pyrazole-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 118979369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).