N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C22H30F3N5O4 — CID 155836183

IUPACN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-15-9-17(24(3)22-15)11-25-13-20(14-25)7-6-16(12-27-20)10-21-19(26)18-5-4-8-23(18)2;3-2(4,5)1(6)7/h4-5,8-9,16H,6-7,10-14H2,1-3H3,(H,21,26);(H,6,7)
InChIKeyGVUQBJJKZVNHPK-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.11
Rot. Bonds5

About N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836183) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836183
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-15-9-17(24(3)22-15)11-25-13-20(14-25)7-6-16(12-27-20)10-21-19(26)18-5-4-8-23(18)2;3-2(4,5)1(6)7/h4-5,8-9,16H,6-7,10-14H2,1-3H3,(H,21,26);(H,6,7)
InChIKeyGVUQBJJKZVNHPK-UHFFFAOYSA-N
XLogP2.11
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-methyl-N-[[2-[(3-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide
CID 131658003
N-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124809692
1-methyl-N-[[(7R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide
CID 124822074
N-[[(7R)-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 124816744
N-[[(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 124800566
N-[[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 155832191
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155844151
2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155863812
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851965
1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155835795
2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155851901

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155836183) is N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GVUQBJJKZVNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C2HF3O2/c1-15-9-17(24(3)22-15)11-25-13-20(14-25)7-6-16(12-27-20)10-21-19(26)18-5-4-8-23(18)2;3-2(4,5)1(6)7/h4-5,8-9,16H,6-7,10-14H2,1-3H3,(H,21,26);(H,6,7).
What are the key properties of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).