1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N5O4 — CID 155852020

IUPAC1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-22-7-3-4-17(22)18(25)20-8-15-5-6-19(26-12-15)13-24(14-19)11-16-9-21-23(2)10-16;3-2(4,5)1(6)7/h3-4,7,9-10,15H,5-6,8,11-14H2,1-2H3,(H,20,25);(H,6,7)
InChIKeySIRQCKKHXYVTEE-UHFFFAOYSA-N
MW471.48 g/mol
LogP1.80
Rot. Bonds5

About 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852020) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852020
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-22-7-3-4-17(22)18(25)20-8-15-5-6-19(26-12-15)13-24(14-19)11-16-9-21-23(2)10-16;3-2(4,5)1(6)7/h3-4,7,9-10,15H,5-6,8,11-14H2,1-2H3,(H,20,25);(H,6,7)
InChIKeySIRQCKKHXYVTEE-UHFFFAOYSA-N
XLogP1.80
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155852020) is 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(CCC(CNC(=O)c4cccn4C)CO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SIRQCKKHXYVTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-22-7-3-4-17(22)18(25)20-8-15-5-6-19(26-12-15)13-24(14-19)11-16-9-21-23(2)10-16;3-2(4,5)1(6)7/h3-4,7,9-10,15H,5-6,8,11-14H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).