N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 118744311

IUPACN-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CC(NC(=O)c1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-23-11-8-21-17(23)13-24-9-5-19(6-10-24)12-15(14-26-19)22-18(25)16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3,(H,22,25);(H,6,7)
InChIKeyCYJSQEVAJJPCPQ-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.00
Rot. Bonds4

About N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744311) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744311
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC NameN-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CC(NC(=O)c1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-23-11-8-21-17(23)13-24-9-5-19(6-10-24)12-15(14-26-19)22-18(25)16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3,(H,22,25);(H,6,7)
InChIKeyCYJSQEVAJJPCPQ-UHFFFAOYSA-N
XLogP2.00
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118744311) is N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CC(NC(=O)c1ccccn1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CYJSQEVAJJPCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-23-11-8-21-17(23)13-24-9-5-19(6-10-24)12-15(14-26-19)22-18(25)16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3,(H,22,25);(H,6,7).
What are the key properties of N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).