(3aR,8aR)-5-(cyclohexanecarbonyl)-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

C25H38F3N5O4 — CID 155835923

IUPAC(3aR,8aR)-5-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-25(2)22(30)23-10-7-11-28(21(29)19-8-5-4-6-9-19)16-20(23)15-27(17-23)14-18-12-24-26(3)13-18;3-2(4,5)1(6)7/h12-13,19-20H,4-11,14-17H2,1-3H3;(H,6,7)/t20-,23+;/m1./s1
InChIKeyVUSHCNGRCFMUMQ-ZOLWKPHLSA-N
MW529.60 g/mol
LogP2.76
Rot. Bonds4

About (3aR,8aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 155835923) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is (3aR,8aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 CID155835923
Molecular FormulaC25H38F3N5O4
Molecular Weight529.60 g/mol
Exact Mass529.29
IUPAC Name(3aR,8aR)-5-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-25(2)22(30)23-10-7-11-28(21(29)19-8-5-4-6-9-19)16-20(23)15-27(17-23)14-18-12-24-26(3)13-18;3-2(4,5)1(6)7/h12-13,19-20H,4-11,14-17H2,1-3H3;(H,6,7)/t20-,23+;/m1./s1
InChIKeyVUSHCNGRCFMUMQ-ZOLWKPHLSA-N
XLogP2.76
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 155835923) is (3aR,8aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-5-(cyclohexanecarbonyl)-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 VUSHCNGRCFMUMQ-ZOLWKPHLSA-N. The full InChI is InChI=1S/C23H37N5O2.C2HF3O2/c1-25(2)22(30)23-10-7-11-28(21(29)19-8-5-4-6-9-19)16-20(23)15-27(17-23)14-18-12-24-26(3)13-18;3-2(4,5)1(6)7/h12-13,19-20H,4-11,14-17H2,1-3H3;(H,6,7)/t20-,23+;/m1./s1.
What are the key properties of (3aR,8aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 529.60 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(cyclohexanecarbonyl)-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 155835923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).