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

C22H22FN5O4 — CID 110122157

IUPACN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccn1
InChIInChI=1S/C22H22FN5O4/c23-16-6-4-15(5-7-16)18-11-19(27-26-18)21(30)28-9-10-32-14-22(31,13-28)12-25-20(29)17-3-1-2-8-24-17/h1-8,11,31H,9-10,12-14H2,(H,25,29)(H,26,27)
InChIKeyROYDZTAMABYFAF-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.24
Rot. Bonds5

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

N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (PubChem CID 110122157) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
PubChem CID110122157
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccn1
InChIInChI=1S/C22H22FN5O4/c23-16-6-4-15(5-7-16)18-11-19(27-26-18)21(30)28-9-10-32-14-22(31,13-28)12-25-20(29)17-3-1-2-8-24-17/h1-8,11,31H,9-10,12-14H2,(H,25,29)(H,26,27)
InChIKeyROYDZTAMABYFAF-UHFFFAOYSA-N
XLogP1.24
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (CID 110122157) is N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-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]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is O=C(NCC1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccn1.
What is the InChIKey of N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The InChIKey is ROYDZTAMABYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-16-6-4-15(5-7-16)18-11-19(27-26-18)21(30)28-9-10-32-14-22(31,13-28)12-25-20(29)17-3-1-2-8-24-17/h1-8,11,31H,9-10,12-14H2,(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]pyridine-2-carboxamide?
N-[[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]pyridine-2-carboxamide is sourced from PubChem (CID 110122157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).