4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide

C29H31FN8O5 — CID 118979127

IUPAC4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(C(N)=O)C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C29H31FN8O5/c1-17(39)28(41)38-9-8-24(22(30)14-38)43-23-7-2-18(12-19(23)13-31)27-33-16-34-29(36-27)35-20-3-5-21(6-4-20)37-10-11-42-25(15-37)26(32)40/h2-7,12,16-17,22,24-25,39H,8-11,14-15H2,1H3,(H2,32,40)(H,33,34,35,36)/t17-,22+,24-,25?/m0/s1
InChIKeyMGJCBXVEZIIUIR-CJARTAQOSA-N
MW590.62 g/mol
LogP1.54
Rot. Bonds8

About 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide

4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide (PubChem CID 118979127) has the molecular formula C29H31FN8O5 and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
PubChem CID118979127
Molecular FormulaC29H31FN8O5
Molecular Weight590.62 g/mol
Exact Mass590.24
IUPAC Name4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(C(N)=O)C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C29H31FN8O5/c1-17(39)28(41)38-9-8-24(22(30)14-38)43-23-7-2-18(12-19(23)13-31)27-33-16-34-29(36-27)35-20-3-5-21(6-4-20)37-10-11-42-25(15-37)26(32)40/h2-7,12,16-17,22,24-25,39H,8-11,14-15H2,1H3,(H2,32,40)(H,33,34,35,36)/t17-,22+,24-,25?/m0/s1
InChIKeyMGJCBXVEZIIUIR-CJARTAQOSA-N
XLogP1.54
TPSA179.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 51.54
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 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?
The IUPAC name of 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide (CID 118979127) is 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(C(N)=O)C5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?
The InChIKey is MGJCBXVEZIIUIR-CJARTAQOSA-N. The full InChI is InChI=1S/C29H31FN8O5/c1-17(39)28(41)38-9-8-24(22(30)14-38)43-23-7-2-18(12-19(23)13-31)27-33-16-34-29(36-27)35-20-3-5-21(6-4-20)37-10-11-42-25(15-37)26(32)40/h2-7,12,16-17,22,24-25,39H,8-11,14-15H2,1H3,(H2,32,40)(H,33,34,35,36)/t17-,22+,24-,25?/m0/s1.
What are the key properties of 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?
4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide is sourced from PubChem (CID 118979127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).