2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C33H39FN8O4 — CID 118979562

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6CCOCC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H39FN8O4/c1-22(43)32(44)42-11-8-30(28(34)20-42)46-29-7-2-23(18-24(29)19-35)31-36-21-37-33(39-31)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-9-16-45-17-10-27/h2-7,18,21-22,27-28,30,43H,8-17,20H2,1H3,(H,36,37,38,39)/t22-,28+,30-/m0/s1
InChIKeyGWOPMQJGWFGZSF-UIOOVKKBSA-N
MW630.73 g/mol
LogP3.15
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979562) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979562
Molecular FormulaC33H39FN8O4
Molecular Weight630.73 g/mol
Exact Mass630.31
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6CCOCC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H39FN8O4/c1-22(43)32(44)42-11-8-30(28(34)20-42)46-29-7-2-23(18-24(29)19-35)31-36-21-37-33(39-31)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-9-16-45-17-10-27/h2-7,18,21-22,27-28,30,43H,8-17,20H2,1H3,(H,36,37,38,39)/t22-,28+,30-/m0/s1
InChIKeyGWOPMQJGWFGZSF-UIOOVKKBSA-N
XLogP3.15
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979562) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6CCOCC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GWOPMQJGWFGZSF-UIOOVKKBSA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-22(43)32(44)42-11-8-30(28(34)20-42)46-29-7-2-23(18-24(29)19-35)31-36-21-37-33(39-31)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-9-16-45-17-10-27/h2-7,18,21-22,27-28,30,43H,8-17,20H2,1H3,(H,36,37,38,39)/t22-,28+,30-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 630.73 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).