5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

C26H28FN11O2 — CID 118979600

IUPAC5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5cnn(C(C)(C)C)c5)n4)cc3C#N)[C@H](F)C2)n[nH]1
InChIInChI=1S/C26H28FN11O2/c1-15-32-23(36-35-15)24(39)37-8-7-21(19(27)13-37)40-20-6-5-16(9-17(20)10-28)22-29-14-30-25(34-22)33-18-11-31-38(12-18)26(2,3)4/h5-6,9,11-12,14,19,21H,7-8,13H2,1-4H3,(H,32,35,36)(H,29,30,33,34)/t19-,21+/m1/s1
InChIKeyABJMUSKMRCDMPE-CTNGQTDRSA-N
MW545.58 g/mol
LogP3.16
Rot. Bonds6

About 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118979600) has the molecular formula C26H28FN11O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118979600
Molecular FormulaC26H28FN11O2
Molecular Weight545.58 g/mol
Exact Mass545.24
IUPAC Name5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5cnn(C(C)(C)C)c5)n4)cc3C#N)[C@H](F)C2)n[nH]1
InChIInChI=1S/C26H28FN11O2/c1-15-32-23(36-35-15)24(39)37-8-7-21(19(27)13-37)40-20-6-5-16(9-17(20)10-28)22-29-14-30-25(34-22)33-18-11-31-38(12-18)26(2,3)4/h5-6,9,11-12,14,19,21H,7-8,13H2,1-4H3,(H,32,35,36)(H,29,30,33,34)/t19-,21+/m1/s1
InChIKeyABJMUSKMRCDMPE-CTNGQTDRSA-N
XLogP3.16
TPSA163.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (CID 118979600) is 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5cnn(C(C)(C)C)c5)n4)cc3C#N)[C@H](F)C2)n[nH]1.
What is the InChIKey of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is ABJMUSKMRCDMPE-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H28FN11O2/c1-15-32-23(36-35-15)24(39)37-8-7-21(19(27)13-37)40-20-6-5-16(9-17(20)10-28)22-29-14-30-25(34-22)33-18-11-31-38(12-18)26(2,3)4/h5-6,9,11-12,14,19,21H,7-8,13H2,1-4H3,(H,32,35,36)(H,29,30,33,34)/t19-,21+/m1/s1.
What are the key properties of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 545.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).