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

C32H33F2N9O5 — CID 118979776

IUPAC2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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)[C@@H]2COC(=O)N2)CC1(F)F
InChIInChI=1S/C32H33F2N9O5/c33-32(34)18-43(29(44)25-17-47-31(45)39-25)8-7-27(32)48-26-6-1-20(13-21(26)14-35)28-36-19-37-30(40-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-15-46-16-24/h1-6,13,19,24-25,27H,7-12,15-18H2,(H,39,45)(H,36,37,38,40)/t25-,27-/m0/s1
InChIKeyFFJWWHJFVJPCSI-BDYUSTAISA-N
MW661.67 g/mol
LogP2.40
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-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 118979776) has the molecular formula C32H33F2N9O5 and a molecular weight of 661.67 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979776
Molecular FormulaC32H33F2N9O5
Molecular Weight661.67 g/mol
Exact Mass661.26
IUPAC Name2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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)[C@@H]2COC(=O)N2)CC1(F)F
InChIInChI=1S/C32H33F2N9O5/c33-32(34)18-43(29(44)25-17-47-31(45)39-25)8-7-27(32)48-26-6-1-20(13-21(26)14-35)28-36-19-37-30(40-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-15-46-16-24/h1-6,13,19,24-25,27H,7-12,15-18H2,(H,39,45)(H,36,37,38,40)/t25-,27-/m0/s1
InChIKeyFFJWWHJFVJPCSI-BDYUSTAISA-N
XLogP2.40
TPSA158.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979776) is 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-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)[C@@H]2COC(=O)N2)CC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 FFJWWHJFVJPCSI-BDYUSTAISA-N. The full InChI is InChI=1S/C32H33F2N9O5/c33-32(34)18-43(29(44)25-17-47-31(45)39-25)8-7-27(32)48-26-6-1-20(13-21(26)14-35)28-36-19-37-30(40-28)38-22-2-4-23(5-3-22)41-9-11-42(12-10-41)24-15-46-16-24/h1-6,13,19,24-25,27H,7-12,15-18H2,(H,39,45)(H,36,37,38,40)/t25-,27-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(4S)-2-oxo-1,3-oxazolidine-4-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 661.67 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 118979776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).