N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

C22H28F2N4O2 — CID 45166049

IUPACN-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC3(CCN(Cc4cccc(F)c4F)CC3)O2)n(C)n1
InChIInChI=1S/C22H28F2N4O2/c1-15-12-19(27(2)26-15)21(29)25-13-17-6-7-22(30-17)8-10-28(11-9-22)14-16-4-3-5-18(23)20(16)24/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKVLYRDOAAQTKIW-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.95
Rot. Bonds5

About N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 45166049) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID45166049
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC3(CCN(Cc4cccc(F)c4F)CC3)O2)n(C)n1
InChIInChI=1S/C22H28F2N4O2/c1-15-12-19(27(2)26-15)21(29)25-13-17-6-7-22(30-17)8-10-28(11-9-22)14-16-4-3-5-18(23)20(16)24/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKVLYRDOAAQTKIW-UHFFFAOYSA-N
XLogP2.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 45166049) is N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCC2CCC3(CCN(Cc4cccc(F)c4F)CC3)O2)n(C)n1.
What is the InChIKey of N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is KVLYRDOAAQTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-15-12-19(27(2)26-15)21(29)25-13-17-6-7-22(30-17)8-10-28(11-9-22)14-16-4-3-5-18(23)20(16)24/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 45166049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).