3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C22H22FN9O2 — CID 150874211

IUPAC3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1
InChIInChI=1S/C22H22FN9O2/c1-13-7-14(17-25-12-26-21(29-17)28-16-9-27-32(2)10-16)3-4-15(13)8-24-18(33)19-30-20(31-34-19)22(11-23)5-6-22/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,24,33)(H,25,26,28,29)
InChIKeyKUQYIVLMCIOKSG-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.64
Rot. Bonds8

About 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150874211) has the molecular formula C22H22FN9O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID150874211
Molecular FormulaC22H22FN9O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1
InChIInChI=1S/C22H22FN9O2/c1-13-7-14(17-25-12-26-21(29-17)28-16-9-27-32(2)10-16)3-4-15(13)8-24-18(33)19-30-20(31-34-19)22(11-23)5-6-22/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,24,33)(H,25,26,28,29)
InChIKeyKUQYIVLMCIOKSG-UHFFFAOYSA-N
XLogP2.64
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 150874211) is 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1.
What is the InChIKey of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KUQYIVLMCIOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O2/c1-13-7-14(17-25-12-26-21(29-17)28-16-9-27-32(2)10-16)3-4-15(13)8-24-18(33)19-30-20(31-34-19)22(11-23)5-6-22/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,24,33)(H,25,26,28,29).
What are the key properties of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150874211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).