N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

C24H28N4O3 — CID 40779271

IUPACN-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccco3)n(C)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)16-5-7-19(30-2)8-6-16)20-15-28-10-9-17(20)12-18(28)14-25-24(29)23-4-3-11-31-23/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20-/m0/s1
InChIKeyQEZFTJZPTYKCRY-NSHGMRRFSA-N
MW420.51 g/mol
LogP3.30
Rot. Bonds6

About N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (PubChem CID 40779271) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
PubChem CID40779271
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccco3)n(C)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)16-5-7-19(30-2)8-6-16)20-15-28-10-9-17(20)12-18(28)14-25-24(29)23-4-3-11-31-23/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20-/m0/s1
InChIKeyQEZFTJZPTYKCRY-NSHGMRRFSA-N
XLogP3.30
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (CID 40779271) is N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccco3)n(C)n2)cc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is QEZFTJZPTYKCRY-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)16-5-7-19(30-2)8-6-16)20-15-28-10-9-17(20)12-18(28)14-25-24(29)23-4-3-11-31-23/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 40779271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).