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

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

2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 148749470) has the molecular formula C33H35FN10O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	148749470
Molecular Formula	C33H35FN10O3
Molecular Weight	638.71 g/mol
Exact Mass	638.29
IUPAC Name	2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	C[C@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)C6=CN=NC6)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1
InChI	InChI=1S/C33H35FN10O3/c1-21-16-42(10-11-44(21)27-18-46-19-27)26-5-3-25(4-6-26)40-33-37-20-36-31(41-33)22-2-7-29(23(12-22)13-35)47-30-8-9-43(17-28(30)34)32(45)24-14-38-39-15-24/h2-7,12,14,20-21,27-28,30H,8-11,15-19H2,1H3,(H,36,37,40,41)/t21-,28+,30-/m0/s1
InChIKey	OEKGJKRKQANNFJ-WPEDWUATSA-N
XLogP	3.73
TPSA	144.46 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 148749470) is 2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)C6=CN=NC6)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is OEKGJKRKQANNFJ-WPEDWUATSA-N. The full InChI is InChI=1S/C33H35FN10O3/c1-21-16-42(10-11-44(21)27-18-46-19-27)26-5-3-25(4-6-26)40-33-37-20-36-31(41-33)22-2-7-29(23(12-22)13-35)47-30-8-9-43(17-28(30)34)32(45)24-14-38-39-15-24/h2-7,12,14,20-21,27-28,30H,8-11,15-19H2,1H3,(H,36,37,40,41)/t21-,28+,30-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 638.71 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(3H-pyrazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 148749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).