2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C30H34FN9O4 — CID 118979334

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)nc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H34FN9O4/c1-19(41)29(42)40-7-6-26(24(31)15-40)44-25-4-2-20(12-21(25)13-32)28-34-18-35-30(37-28)36-22-3-5-27(33-14-22)39-10-8-38(9-11-39)23-16-43-17-23/h2-5,12,14,18-19,23-24,26,41H,6-11,15-17H2,1H3,(H,34,35,36,37)/t19-,24+,26-/m0/s1
InChIKeyVEMSSQHOLIBJEZ-LNXUECGXSA-N
MW603.66 g/mol
LogP1.77
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979334) has the molecular formula C30H34FN9O4 and a molecular weight of 603.66 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979334
Molecular FormulaC30H34FN9O4
Molecular Weight603.66 g/mol
Exact Mass603.27
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)nc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H34FN9O4/c1-19(41)29(42)40-7-6-26(24(31)15-40)44-25-4-2-20(12-21(25)13-32)28-34-18-35-30(37-28)36-22-3-5-27(33-14-22)39-10-8-38(9-11-39)23-16-43-17-23/h2-5,12,14,18-19,23-24,26,41H,6-11,15-17H2,1H3,(H,34,35,36,37)/t19-,24+,26-/m0/s1
InChIKeyVEMSSQHOLIBJEZ-LNXUECGXSA-N
XLogP1.77
TPSA152.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile with MolForge

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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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979334) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)nc4)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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VEMSSQHOLIBJEZ-LNXUECGXSA-N. The full InChI is InChI=1S/C30H34FN9O4/c1-19(41)29(42)40-7-6-26(24(31)15-40)44-25-4-2-20(12-21(25)13-32)28-34-18-35-30(37-28)36-22-3-5-27(33-14-22)39-10-8-38(9-11-39)23-16-43-17-23/h2-5,12,14,18-19,23-24,26,41H,6-11,15-17H2,1H3,(H,34,35,36,37)/t19-,24+,26-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 603.66 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).