2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C29H31F2N7O2 — CID 118979407

IUPAC2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H31F2N7O2/c1-19-13-23(4-5-24(19)20-7-10-37(2)11-8-20)35-28-34-17-33-27(36-28)21-3-6-25(22(14-21)15-32)40-26-9-12-38(18-39)16-29(26,30)31/h3-6,13-14,17-18,20,26H,7-12,16H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1
InChIKeyNQLGOSWSXPDDSV-SANMLTNESA-N
MW547.61 g/mol
LogP4.52
Rot. Bonds7

About 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979407) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979407
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H31F2N7O2/c1-19-13-23(4-5-24(19)20-7-10-37(2)11-8-20)35-28-34-17-33-27(36-28)21-3-6-25(22(14-21)15-32)40-26-9-12-38(18-39)16-29(26,30)31/h3-6,13-14,17-18,20,26H,7-12,16H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1
InChIKeyNQLGOSWSXPDDSV-SANMLTNESA-N
XLogP4.52
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979407) is 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C=O)CC4(F)F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NQLGOSWSXPDDSV-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-19-13-23(4-5-24(19)20-7-10-37(2)11-8-20)35-28-34-17-33-27(36-28)21-3-6-25(22(14-21)15-32)40-26-9-12-38(18-39)16-29(26,30)31/h3-6,13-14,17-18,20,26H,7-12,16H2,1-2H3,(H,33,34,35,36)/t26-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 547.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).