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

C28H31FN8O3 — CID 118979084

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCNCC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H31FN8O3/c1-18(38)27(39)37-11-8-25(23(29)16-37)40-24-7-2-19(14-20(24)15-30)26-32-17-33-28(35-26)34-21-3-5-22(6-4-21)36-12-9-31-10-13-36/h2-7,14,17-18,23,25,31,38H,8-13,16H2,1H3,(H,32,33,34,35)/t18-,23+,25-/m0/s1
InChIKeyNBCMQEJIXBJWMS-UODBTFMRSA-N
MW546.61 g/mol
LogP2.26
Rot. Bonds7

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979084) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979084
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCNCC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H31FN8O3/c1-18(38)27(39)37-11-8-25(23(29)16-37)40-24-7-2-19(14-20(24)15-30)26-32-17-33-28(35-26)34-21-3-5-22(6-4-21)36-12-9-31-10-13-36/h2-7,14,17-18,23,25,31,38H,8-13,16H2,1H3,(H,32,33,34,35)/t18-,23+,25-/m0/s1
InChIKeyNBCMQEJIXBJWMS-UODBTFMRSA-N
XLogP2.26
TPSA139.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 118979084) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCNCC5)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-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NBCMQEJIXBJWMS-UODBTFMRSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-18(38)27(39)37-11-8-25(23(29)16-37)40-24-7-2-19(14-20(24)15-30)26-32-17-33-28(35-26)34-21-3-5-22(6-4-21)36-12-9-31-10-13-36/h2-7,14,17-18,23,25,31,38H,8-13,16H2,1H3,(H,32,33,34,35)/t18-,23+,25-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-(4-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 546.61 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-piperazin-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).