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

C30H33F2N9O4 — CID 118979518

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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(Nc4cnc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H33F2N9O4/c1-18(42)29(43)41-5-4-26(24(32)14-41)45-25-3-2-19(10-20(25)12-33)27-35-17-36-30(38-27)37-21-11-23(31)28(34-13-21)40-8-6-39(7-9-40)22-15-44-16-22/h2-3,10-11,13,17-18,22,24,26,42H,4-9,14-16H2,1H3,(H,35,36,37,38)/t18-,24+,26-/m0/s1
InChIKeyRVVXQNJZYNFBHM-FODJJAHYSA-N
MW621.65 g/mol
LogP1.91
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979518) has the molecular formula C30H33F2N9O4 and a molecular weight of 621.65 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979518
Molecular FormulaC30H33F2N9O4
Molecular Weight621.65 g/mol
Exact Mass621.26
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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(Nc4cnc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H33F2N9O4/c1-18(42)29(43)41-5-4-26(24(32)14-41)45-25-3-2-19(10-20(25)12-33)27-35-17-36-30(38-27)37-21-11-23(31)28(34-13-21)40-8-6-39(7-9-40)22-15-44-16-22/h2-3,10-11,13,17-18,22,24,26,42H,4-9,14-16H2,1H3,(H,35,36,37,38)/t18-,24+,26-/m0/s1
InChIKeyRVVXQNJZYNFBHM-FODJJAHYSA-N
XLogP1.91
TPSA152.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979518) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-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(Nc4cnc(N5CCN(C6COC6)CC5)c(F)c4)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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is RVVXQNJZYNFBHM-FODJJAHYSA-N. The full InChI is InChI=1S/C30H33F2N9O4/c1-18(42)29(43)41-5-4-26(24(32)14-41)45-25-3-2-19(10-20(25)12-33)27-35-17-36-30(38-27)37-21-11-23(31)28(34-13-21)40-8-6-39(7-9-40)22-15-44-16-22/h2-3,10-11,13,17-18,22,24,26,42H,4-9,14-16H2,1H3,(H,35,36,37,38)/t18-,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-[[5-fluoro-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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 621.65 g/mol, XLogP of 1.91, 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-[[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).