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

C22H19F4N9O2 — CID 150718531

IUPACN-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C22H19F4N9O2/c1-11-12(9-27-18(36)17-31-19(37-34-17)21(6-7-21)22(24,25)26)3-4-13(15(11)23)16-28-10-29-20(32-16)30-14-5-8-35(2)33-14/h3-5,8,10H,6-7,9H2,1-2H3,(H,27,36)(H,28,29,30,32,33)
InChIKeyJPJLWITXAWOELG-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.37
Rot. Bonds7

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

N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 150718531) has the molecular formula C22H19F4N9O2 and a molecular weight of 517.45 g/mol. Its IUPAC name is N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID150718531
Molecular FormulaC22H19F4N9O2
Molecular Weight517.45 g/mol
Exact Mass517.16
IUPAC NameN-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C22H19F4N9O2/c1-11-12(9-27-18(36)17-31-19(37-34-17)21(6-7-21)22(24,25)26)3-4-13(15(11)23)16-28-10-29-20(32-16)30-14-5-8-35(2)33-14/h3-5,8,10H,6-7,9H2,1-2H3,(H,27,36)(H,28,29,30,32,33)
InChIKeyJPJLWITXAWOELG-UHFFFAOYSA-N
XLogP3.37
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (CID 150718531) is N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(CNC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.
What is the InChIKey of N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is JPJLWITXAWOELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N9O2/c1-11-12(9-27-18(36)17-31-19(37-34-17)21(6-7-21)22(24,25)26)3-4-13(15(11)23)16-28-10-29-20(32-16)30-14-5-8-35(2)33-14/h3-5,8,10H,6-7,9H2,1-2H3,(H,27,36)(H,28,29,30,32,33).
What are the key properties of N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 517.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 150718531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).