3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one

C22H20ClFN8O2 — CID 159906808

IUPAC3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one
SMILESCn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C22H20ClFN8O2/c1-22(7-8-22)20-29-19(31-34-20)15(33)6-4-12-3-5-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(2)10-13/h3,5,9-11H,4,6-8H2,1-2H3,(H,25,26,28,30)
InChIKeyPLIQDJFVEDZDKC-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.06
Rot. Bonds8

About 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one

3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one (PubChem CID 159906808) has the molecular formula C22H20ClFN8O2 and a molecular weight of 482.91 g/mol. Its IUPAC name is 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one
PubChem CID159906808
Molecular FormulaC22H20ClFN8O2
Molecular Weight482.91 g/mol
Exact Mass482.14
IUPAC Name3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one
SMILESCn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C22H20ClFN8O2/c1-22(7-8-22)20-29-19(31-34-20)15(33)6-4-12-3-5-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(2)10-13/h3,5,9-11H,4,6-8H2,1-2H3,(H,25,26,28,30)
InChIKeyPLIQDJFVEDZDKC-UHFFFAOYSA-N
XLogP4.06
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one?
The IUPAC name of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one (CID 159906808) is 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one.
What is the SMILES notation for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one?
The canonical SMILES for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one is Cn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)cn1.
What is the InChIKey of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one?
The InChIKey is PLIQDJFVEDZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O2/c1-22(7-8-22)20-29-19(31-34-20)15(33)6-4-12-3-5-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(2)10-13/h3,5,9-11H,4,6-8H2,1-2H3,(H,25,26,28,30).
What are the key properties of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one?
3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one has a molecular weight of 482.91 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one is sourced from PubChem (CID 159906808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).