(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C23H34F3N5O4 — CID 155835989

IUPAC(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N5O2.C2HF3O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16;3-2(4,5)1(6)7/h10-11,17-18H,4-9,12-15H2,1-3H3;(H,6,7)/t18-,21+;/m1./s1
InChIKeyPWKRDQGVXACAHD-WKOQGQMTSA-N
MW501.55 g/mol
LogP1.98
Rot. Bonds4

About (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835989) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155835989
Molecular FormulaC23H34F3N5O4
Molecular Weight501.55 g/mol
Exact Mass501.26
IUPAC Name(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N5O2.C2HF3O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16;3-2(4,5)1(6)7/h10-11,17-18H,4-9,12-15H2,1-3H3;(H,6,7)/t18-,21+;/m1./s1
InChIKeyPWKRDQGVXACAHD-WKOQGQMTSA-N
XLogP1.98
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 155835989) is (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PWKRDQGVXACAHD-WKOQGQMTSA-N. The full InChI is InChI=1S/C21H33N5O2.C2HF3O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16;3-2(4,5)1(6)7/h10-11,17-18H,4-9,12-15H2,1-3H3;(H,6,7)/t18-,21+;/m1./s1.
What are the key properties of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).