(3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N5O5S — CID 171687909

IUPAC(3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O3S.C2HF3O2/c1-27(25,26)23-9-2-6-18(16(24)21-10-14-4-5-14)13-22(11-15(18)12-23)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h3,7-8,14-15H,2,4-6,9-13H2,1H3,(H,21,24);(H,6,7)/t15-,18+;/m1./s1
InChIKeyQTYADHAKXLWZFU-CFILVAQYSA-N
MW507.54 g/mol
LogP1.11
Rot. Bonds5

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

(3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171687909) has the molecular formula C20H28F3N5O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171687909
Molecular FormulaC20H28F3N5O5S
Molecular Weight507.54 g/mol
Exact Mass507.18
IUPAC Name(3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O3S.C2HF3O2/c1-27(25,26)23-9-2-6-18(16(24)21-10-14-4-5-14)13-22(11-15(18)12-23)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h3,7-8,14-15H,2,4-6,9-13H2,1H3,(H,21,24);(H,6,7)/t15-,18+;/m1./s1
InChIKeyQTYADHAKXLWZFU-CFILVAQYSA-N
XLogP1.11
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 171687909) is (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QTYADHAKXLWZFU-CFILVAQYSA-N. The full InChI is InChI=1S/C18H27N5O3S.C2HF3O2/c1-27(25,26)23-9-2-6-18(16(24)21-10-14-4-5-14)13-22(11-15(18)12-23)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h3,7-8,14-15H,2,4-6,9-13H2,1H3,(H,21,24);(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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 507.54 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N-(cyclopropylmethyl)-5-methylsulfonyl-2-pyrimidin-2-yl-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 171687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).