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

About 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-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 118979890) has the molecular formula C33H35FN10O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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 Name	2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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	118979890
Molecular Formula	C33H35FN10O3
Molecular Weight	638.71 g/mol
Exact Mass	638.29
IUPAC Name	2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	Cc1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)n[nH]1
InChI	InChI=1S/C33H35FN10O3/c1-21-14-28(41-40-21)32(45)44-9-8-30(27(34)17-44)47-29-7-2-22(15-23(29)16-35)31-36-20-37-33(39-31)38-24-3-5-25(6-4-24)42-10-12-43(13-11-42)26-18-46-19-26/h2-7,14-15,20,26-27,30H,8-13,17-19H2,1H3,(H,40,41)(H,36,37,38,39)/t27-,30+/m1/s1
InChIKey	FWSASYLSNMPCJM-OFSOJUDTSA-N
XLogP	3.34
TPSA	148.42 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	3.34
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-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-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 118979890) is 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-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 Cc1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)n[nH]1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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 FWSASYLSNMPCJM-OFSOJUDTSA-N. The full InChI is InChI=1S/C33H35FN10O3/c1-21-14-28(41-40-21)32(45)44-9-8-30(27(34)17-44)47-29-7-2-22(15-23(29)16-35)31-36-20-37-33(39-31)38-24-3-5-25(6-4-24)42-10-12-43(13-11-42)26-18-46-19-26/h2-7,14-15,20,26-27,30H,8-13,17-19H2,1H3,(H,40,41)(H,36,37,38,39)/t27-,30+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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-(5-methyl-1H-pyrazole-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 638.71 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-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 118979890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).