N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide

C26H29FN4O2 — CID 57336037

IUPACN-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(F)c1)c1cn(C)c2ccc(O)cc12
InChIInChI=1S/C26H29FN4O2/c1-16(22-15-30(5)23-10-9-20(32)13-21(22)23)25(33)28-14-19-12-24(26(2,3)4)29-31(19)18-8-6-7-17(27)11-18/h6-13,15-16,32H,14H2,1-5H3,(H,28,33)
InChIKeyITIFZDZPPKHYCR-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.93
Rot. Bonds5

About N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide

N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide (PubChem CID 57336037) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
PubChem CID57336037
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(F)c1)c1cn(C)c2ccc(O)cc12
InChIInChI=1S/C26H29FN4O2/c1-16(22-15-30(5)23-10-9-20(32)13-21(22)23)25(33)28-14-19-12-24(26(2,3)4)29-31(19)18-8-6-7-17(27)11-18/h6-13,15-16,32H,14H2,1-5H3,(H,28,33)
InChIKeyITIFZDZPPKHYCR-UHFFFAOYSA-N
XLogP4.93
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide (CID 57336037) is N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(F)c1)c1cn(C)c2ccc(O)cc12.
What is the InChIKey of N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide?
The InChIKey is ITIFZDZPPKHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-16(22-15-30(5)23-10-9-20(32)13-21(22)23)25(33)28-14-19-12-24(26(2,3)4)29-31(19)18-8-6-7-17(27)11-18/h6-13,15-16,32H,14H2,1-5H3,(H,28,33).
What are the key properties of N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide?
N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide has a molecular weight of 448.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide is sourced from PubChem (CID 57336037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).