5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide

C22H27FN6O3 — CID 167059300

IUPAC5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CCCCF)no3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C22H27FN6O3/c1-13(2)29-21(24)19(22(25)31)20(27-29)15-8-6-14(7-9-15)11-17(30)26-18-12-16(28-32-18)5-3-4-10-23/h6-9,12-13H,3-5,10-11,24H2,1-2H3,(H2,25,31)(H,26,30)
InChIKeyJAVMGNGDZIMTLG-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.27
Rot. Bonds10

About 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide

5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 167059300) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID167059300
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CCCCF)no3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C22H27FN6O3/c1-13(2)29-21(24)19(22(25)31)20(27-29)15-8-6-14(7-9-15)11-17(30)26-18-12-16(28-32-18)5-3-4-10-23/h6-9,12-13H,3-5,10-11,24H2,1-2H3,(H2,25,31)(H,26,30)
InChIKeyJAVMGNGDZIMTLG-UHFFFAOYSA-N
XLogP3.27
TPSA142.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 167059300) is 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CCCCF)no3)cc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is JAVMGNGDZIMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-13(2)29-21(24)19(22(25)31)20(27-29)15-8-6-14(7-9-15)11-17(30)26-18-12-16(28-32-18)5-3-4-10-23/h6-9,12-13H,3-5,10-11,24H2,1-2H3,(H2,25,31)(H,26,30).
What are the key properties of 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[2-[[3-(4-fluorobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 167059300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).