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

C31H37FN8O4 — CID 118979128

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C31H37FN8O4/c1-20(41)17-38-11-13-39(14-12-38)25-6-4-24(5-7-25)36-31-35-19-34-29(37-31)22-3-8-27(23(15-22)16-33)44-28-9-10-40(18-26(28)32)30(43)21(2)42/h3-8,15,19-21,26,28,41-42H,9-14,17-18H2,1-2H3,(H,34,35,36,37)/t20-,21-,26+,28-/m0/s1
InChIKeyIQEHPBVKIAIYRQ-NXAXGWFDSA-N
MW604.69 g/mol
LogP2.36
Rot. Bonds9

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979128) has the molecular formula C31H37FN8O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979128
Molecular FormulaC31H37FN8O4
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C31H37FN8O4/c1-20(41)17-38-11-13-39(14-12-38)25-6-4-24(5-7-25)36-31-35-19-34-29(37-31)22-3-8-27(23(15-22)16-33)44-28-9-10-40(18-26(28)32)30(43)21(2)42/h3-8,15,19-21,26,28,41-42H,9-14,17-18H2,1-2H3,(H,34,35,36,37)/t20-,21-,26+,28-/m0/s1
InChIKeyIQEHPBVKIAIYRQ-NXAXGWFDSA-N
XLogP2.36
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 52.36
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-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979128) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)CN1CCN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)[C@H](C)O)C[C@H]5F)c(C#N)c4)n3)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is IQEHPBVKIAIYRQ-NXAXGWFDSA-N. The full InChI is InChI=1S/C31H37FN8O4/c1-20(41)17-38-11-13-39(14-12-38)25-6-4-24(5-7-25)36-31-35-19-34-29(37-31)22-3-8-27(23(15-22)16-33)44-28-9-10-40(18-26(28)32)30(43)21(2)42/h3-8,15,19-21,26,28,41-42H,9-14,17-18H2,1-2H3,(H,34,35,36,37)/t20-,21-,26+,28-/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-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 604.69 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 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-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).