(3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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

C22H36F3N5O5S — CID 155835905

IUPAC(3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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
SMILESCC(C)CS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H35N5O3S.C2HF3O2/c1-16(2)14-29(27,28)25-8-6-7-20(19(26)22(3)4)15-24(12-18(20)13-25)11-17-9-21-23(5)10-17;3-2(4,5)1(6)7/h9-10,16,18H,6-8,11-15H2,1-5H3;(H,6,7)/t18-,20+;/m1./s1
InChIKeyGFMJCQMSBSDWAE-VDWUQFQWSA-N
MW539.62 g/mol
LogP1.64
Rot. Bonds6

About (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 155835905) has the molecular formula C22H36F3N5O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 CID155835905
Molecular FormulaC22H36F3N5O5S
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name(3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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
SMILESCC(C)CS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H35N5O3S.C2HF3O2/c1-16(2)14-29(27,28)25-8-6-7-20(19(26)22(3)4)15-24(12-18(20)13-25)11-17-9-21-23(5)10-17;3-2(4,5)1(6)7/h9-10,16,18H,6-8,11-15H2,1-5H3;(H,6,7)/t18-,20+;/m1./s1
InChIKeyGFMJCQMSBSDWAE-VDWUQFQWSA-N
XLogP1.64
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 155835905) is (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 CC(C)CS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 GFMJCQMSBSDWAE-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H35N5O3S.C2HF3O2/c1-16(2)14-29(27,28)25-8-6-7-20(19(26)22(3)4)15-24(12-18(20)13-25)11-17-9-21-23(5)10-17;3-2(4,5)1(6)7/h9-10,16,18H,6-8,11-15H2,1-5H3;(H,6,7)/t18-,20+;/m1./s1.
What are the key properties of (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 539.62 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N,N-dimethyl-5-(2-methylpropylsulfonyl)-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 155835905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).