N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

C21H21FN6O4 — CID 110122158

IUPACN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1
InChIInChI=1S/C21H21FN6O4/c22-15-3-1-14(2-4-15)16-9-17(27-26-16)20(30)28-7-8-32-13-21(31,12-28)11-25-19(29)18-10-23-5-6-24-18/h1-6,9-10,31H,7-8,11-13H2,(H,25,29)(H,26,27)
InChIKeyGYKJTYFOOVEMPA-UHFFFAOYSA-N
MW440.44 g/mol
LogP0.64
Rot. Bonds5

About N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (PubChem CID 110122158) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
PubChem CID110122158
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC NameN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1
InChIInChI=1S/C21H21FN6O4/c22-15-3-1-14(2-4-15)16-9-17(27-26-16)20(30)28-7-8-32-13-21(31,12-28)11-25-19(29)18-10-23-5-6-24-18/h1-6,9-10,31H,7-8,11-13H2,(H,25,29)(H,26,27)
InChIKeyGYKJTYFOOVEMPA-UHFFFAOYSA-N
XLogP0.64
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (CID 110122158) is N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is O=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1.
What is the InChIKey of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is GYKJTYFOOVEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4/c22-15-3-1-14(2-4-15)16-9-17(27-26-16)20(30)28-7-8-32-13-21(31,12-28)11-25-19(29)18-10-23-5-6-24-18/h1-6,9-10,31H,7-8,11-13H2,(H,25,29)(H,26,27).
What are the key properties of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 110122158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).