2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

About 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978951) has the molecular formula C30H32F2N8O4 and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	118978951
Molecular Formula	C30H32F2N8O4
Molecular Weight	606.63 g/mol
Exact Mass	606.25
IUPAC Name	2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	C[C@H](O)C(=O)N1CC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1
InChI	InChI=1S/C30H32F2N8O4/c1-19(41)28(42)40-14-26(30(31,32)17-40)44-25-7-2-20(12-21(25)13-33)27-34-18-35-29(37-27)36-22-3-5-23(6-4-22)38-8-10-39(11-9-38)24-15-43-16-24/h2-7,12,18-19,24,26,41H,8-11,14-17H2,1H3,(H,34,35,36,37)/t19-,26?/m0/s1
InChIKey	QFPCJUDBHIMOMC-SXMXNQBWSA-N
XLogP	2.28
TPSA	139.97 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-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-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978951) is 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-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-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-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-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is QFPCJUDBHIMOMC-SXMXNQBWSA-N. The full InChI is InChI=1S/C30H32F2N8O4/c1-19(41)28(42)40-14-26(30(31,32)17-40)44-25-7-2-20(12-21(25)13-33)27-34-18-35-29(37-27)36-22-3-5-23(6-4-22)38-8-10-39(11-9-38)24-15-43-16-24/h2-7,12,18-19,24,26,41H,8-11,14-17H2,1H3,(H,34,35,36,37)/t19-,26?/m0/s1.

What are the key properties of 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-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 606.63 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-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 118978951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).