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

C22H28F3N3O3S — CID 118743739

IUPAC1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCC3NC(=O)c3ccn(C)c3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.C2HF3O2/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16;3-2(4,5)1(6)7/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyPAMSFRPWYLKFCJ-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.20
Rot. Bonds4

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

1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743739) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743739
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CCC3NC(=O)c3ccn(C)c3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.C2HF3O2/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16;3-2(4,5)1(6)7/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyPAMSFRPWYLKFCJ-UHFFFAOYSA-N
XLogP4.20
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743739) is 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CCC3NC(=O)c3ccn(C)c3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAMSFRPWYLKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.C2HF3O2/c1-15-3-4-17(25-15)14-23-11-8-20(9-12-23)7-5-18(20)21-19(24)16-6-10-22(2)13-16;3-2(4,5)1(6)7/h3-4,6,10,13,18H,5,7-9,11-12,14H2,1-2H3,(H,21,24);(H,6,7).
What are the key properties of 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).