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

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

2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247033) has the molecular formula C34H38FN9O5 and a molecular weight of 671.73 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-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-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	121247033
Molecular Formula	C34H38FN9O5
Molecular Weight	671.73 g/mol
Exact Mass	671.30
IUPAC Name	2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)C5CCC(=O)N5)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChI	InChI=1S/C34H38FN9O5/c1-47-30-15-23(3-5-27(30)43-12-10-42(11-13-43)24-18-48-19-24)39-34-38-20-37-32(41-34)21-2-6-28(22(14-21)16-36)49-29-8-9-44(17-25(29)35)33(46)26-4-7-31(45)40-26/h2-3,5-6,14-15,20,24-26,29H,4,7-13,17-19H2,1H3,(H,40,45)(H,37,38,39,41)/t25-,26?,29+/m1/s1
InChIKey	DXLFYQZBZDRHPE-VJHAGTGTSA-N
XLogP	2.28
TPSA	158.07 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
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-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-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-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247033) is 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-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-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-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-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)C5CCC(=O)N5)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

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

The InChIKey is DXLFYQZBZDRHPE-VJHAGTGTSA-N. The full InChI is InChI=1S/C34H38FN9O5/c1-47-30-15-23(3-5-27(30)43-12-10-42(11-13-43)24-18-48-19-24)39-34-38-20-37-32(41-34)21-2-6-28(22(14-21)16-36)49-29-8-9-44(17-25(29)35)33(46)26-4-7-31(45)40-26/h2-3,5-6,14-15,20,24-26,29H,4,7-13,17-19H2,1H3,(H,40,45)(H,37,38,39,41)/t25-,26?,29+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 671.73 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).