5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C28H30FN7O4 — CID 141479917

IUPAC5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(NC4=CCC5C(=C4)NC(=O)C5(C)C)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H30FN7O4/c1-15(37)25(38)36-9-8-23(20(29)13-36)40-22-7-4-16(10-17(22)12-30)24-31-14-32-27(35-24)33-18-5-6-19-21(11-18)34-26(39)28(19,2)3/h4-5,7,10-11,14-15,19-20,23,37H,6,8-9,13H2,1-3H3,(H,34,39)(H,31,32,33,35)/t15-,19?,20+,23-/m0/s1
InChIKeyCUOLBZLODUVLLQ-YMPQHVHQSA-N
MW547.59 g/mol
LogP2.46
Rot. Bonds6

About 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 141479917) has the molecular formula C28H30FN7O4 and a molecular weight of 547.59 g/mol. Its IUPAC name is 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID141479917
Molecular FormulaC28H30FN7O4
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(NC4=CCC5C(=C4)NC(=O)C5(C)C)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H30FN7O4/c1-15(37)25(38)36-9-8-23(20(29)13-36)40-22-7-4-16(10-17(22)12-30)24-31-14-32-27(35-24)33-18-5-6-19-21(11-18)34-26(39)28(19,2)3/h4-5,7,10-11,14-15,19-20,23,37H,6,8-9,13H2,1-3H3,(H,34,39)(H,31,32,33,35)/t15-,19?,20+,23-/m0/s1
InChIKeyCUOLBZLODUVLLQ-YMPQHVHQSA-N
XLogP2.46
TPSA153.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 141479917) is 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(NC4=CCC5C(=C4)NC(=O)C5(C)C)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is CUOLBZLODUVLLQ-YMPQHVHQSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-15(37)25(38)36-9-8-23(20(29)13-36)40-22-7-4-16(10-17(22)12-30)24-31-14-32-27(35-24)33-18-5-6-19-21(11-18)34-26(39)28(19,2)3/h4-5,7,10-11,14-15,19-20,23,37H,6,8-9,13H2,1-3H3,(H,34,39)(H,31,32,33,35)/t15-,19?,20+,23-/m0/s1.
What are the key properties of 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 547.59 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,3-dimethyl-2-oxo-3a,4-dihydro-1H-indol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 141479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).