2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C29H31F2N7O5 — CID 118978989

IUPAC2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C29H31F2N7O5/c1-18(40)27(41)38-9-8-25(29(30,31)16-38)43-24-7-2-19(12-20(24)13-32)26-33-17-34-28(36-26)35-21-3-5-22(6-4-21)37-10-11-42-23(14-37)15-39/h2-7,12,17-18,23,25,39-40H,8-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23+,25?/m0/s1
InChIKeyNTQCFSMONMPRRK-UTUDTCQOSA-N
MW595.61 g/mol
LogP2.35
Rot. Bonds8

About 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978989) has the molecular formula C29H31F2N7O5 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978989
Molecular FormulaC29H31F2N7O5
Molecular Weight595.61 g/mol
Exact Mass595.24
IUPAC Name2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C29H31F2N7O5/c1-18(40)27(41)38-9-8-25(29(30,31)16-38)43-24-7-2-19(12-20(24)13-32)26-33-17-34-28(36-26)35-21-3-5-22(6-4-21)37-10-11-42-23(14-37)15-39/h2-7,12,17-18,23,25,39-40H,8-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23+,25?/m0/s1
InChIKeyNTQCFSMONMPRRK-UTUDTCQOSA-N
XLogP2.35
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978989) is 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1.
What is the InChIKey of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NTQCFSMONMPRRK-UTUDTCQOSA-N. The full InChI is InChI=1S/C29H31F2N7O5/c1-18(40)27(41)38-9-8-25(29(30,31)16-38)43-24-7-2-19(12-20(24)13-32)26-33-17-34-28(36-26)35-21-3-5-22(6-4-21)37-10-11-42-23(14-37)15-39/h2-7,12,17-18,23,25,39-40H,8-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23+,25?/m0/s1.
What are the key properties of 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 595.61 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).