5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C26H26FN7O3 — CID 118980326

IUPAC5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-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(Nc4ccc5c(c4)CNC5)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C26H26FN7O3/c1-15(35)25(36)34-7-6-23(21(27)13-34)37-22-5-3-16(8-18(22)10-28)24-30-14-31-26(33-24)32-20-4-2-17-11-29-12-19(17)9-20/h2-5,8-9,14-15,21,23,29,35H,6-7,11-13H2,1H3,(H,30,31,32,33)/t15-,21+,23-/m0/s1
InChIKeyGJAQYJWEEXUKPK-XFEAKLGESA-N
MW503.54 g/mol
LogP2.46
Rot. Bonds6

About 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118980326) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118980326
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-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(Nc4ccc5c(c4)CNC5)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C26H26FN7O3/c1-15(35)25(36)34-7-6-23(21(27)13-34)37-22-5-3-16(8-18(22)10-28)24-30-14-31-26(33-24)32-20-4-2-17-11-29-12-19(17)9-20/h2-5,8-9,14-15,21,23,29,35H,6-7,11-13H2,1H3,(H,30,31,32,33)/t15-,21+,23-/m0/s1
InChIKeyGJAQYJWEEXUKPK-XFEAKLGESA-N
XLogP2.46
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-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-(2,3-dihydro-1H-isoindol-5-ylamino)-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-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118980326) is 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-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-(2,3-dihydro-1H-isoindol-5-ylamino)-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-(2,3-dihydro-1H-isoindol-5-ylamino)-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(Nc4ccc5c(c4)CNC5)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is GJAQYJWEEXUKPK-XFEAKLGESA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-15(35)25(36)34-7-6-23(21(27)13-34)37-22-5-3-16(8-18(22)10-28)24-30-14-31-26(33-24)32-20-4-2-17-11-29-12-19(17)9-20/h2-5,8-9,14-15,21,23,29,35H,6-7,11-13H2,1H3,(H,30,31,32,33)/t15-,21+,23-/m0/s1.
What are the key properties of 5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 503.54 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-(2,3-dihydro-1H-isoindol-5-ylamino)-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118980326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).