1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

C27H33F3N8O2 — CID 166982860

IUPAC1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N8O2/c1-16-10-18(11-17(2)21(16)13-33-25(39)36-26(6-7-26)27(28,29)30)22-14-32-23(31)24(35-22)40-20-12-34-38(15-20)19-4-8-37(3)9-5-19/h10-12,14-15,19H,4-9,13H2,1-3H3,(H2,31,32)(H2,33,36,39)
InChIKeyQPHMMWOOFARVNE-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.49
Rot. Bonds7

About 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea

1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea (PubChem CID 166982860) has the molecular formula C27H33F3N8O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
PubChem CID166982860
Molecular FormulaC27H33F3N8O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC Name1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N8O2/c1-16-10-18(11-17(2)21(16)13-33-25(39)36-26(6-7-26)27(28,29)30)22-14-32-23(31)24(35-22)40-20-12-34-38(15-20)19-4-8-37(3)9-5-19/h10-12,14-15,19H,4-9,13H2,1-3H3,(H2,31,32)(H2,33,36,39)
InChIKeyQPHMMWOOFARVNE-UHFFFAOYSA-N
XLogP4.49
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The IUPAC name of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea (CID 166982860) is 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea.
What is the SMILES notation for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The canonical SMILES for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNC(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
The InChIKey is QPHMMWOOFARVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O2/c1-16-10-18(11-17(2)21(16)13-33-25(39)36-26(6-7-26)27(28,29)30)22-14-32-23(31)24(35-22)40-20-12-34-38(15-20)19-4-8-37(3)9-5-19/h10-12,14-15,19H,4-9,13H2,1-3H3,(H2,31,32)(H2,33,36,39).
What are the key properties of 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea?
1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea has a molecular weight of 558.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-[1-(trifluoromethyl)cyclopropyl]urea is sourced from PubChem (CID 166982860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).