ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

C23H34F6N4O6 — CID 155829434

IUPACethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2.2C2HF3O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3;2*3-2(4,5)1(6)7/h9-10,15,17H,5-8,11-14H2,1-4H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyBPZLEXOGRLKTFD-FFUVTKDNSA-N
MW576.54 g/mol
LogP3.17
Rot. Bonds5

About ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829434) has the molecular formula C23H34F6N4O6 and a molecular weight of 576.54 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829434
Molecular FormulaC23H34F6N4O6
Molecular Weight576.54 g/mol
Exact Mass576.24
IUPAC Nameethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2.2C2HF3O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3;2*3-2(4,5)1(6)7/h9-10,15,17H,5-8,11-14H2,1-4H3;2*(H,6,7)/t17-,19-;;/m0../s1
InChIKeyBPZLEXOGRLKTFD-FFUVTKDNSA-N
XLogP3.17
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155826597
(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
4-(Cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839230
ethyl (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155845593
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155845786
[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847139
(3aS,8aR)-2-acetyl-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155848891
2-(2-Methoxyethyl)-4-(methoxymethyl)-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155856301
(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155863059
4-(Cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155869063
(4,4-Difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 155874784
(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171687927

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155829434) is ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BPZLEXOGRLKTFD-FFUVTKDNSA-N. The full InChI is InChI=1S/C19H32N4O2.2C2HF3O2/c1-5-25-18(24)19-7-6-8-22(11-16-9-20-21(4)10-16)12-17(19)13-23(14-19)15(2)3;2*3-2(4,5)1(6)7/h9-10,15,17H,5-8,11-14H2,1-4H3;2*(H,6,7)/t17-,19-;;/m0../s1.
What are the key properties of ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).