(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N4O4S — CID 155824227

IUPAC(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-17(19-10-6-13-3-1-12-25-13)16-5-4-14-15(24-16)7-11-22(14)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,8-9,12,14-16H,4-7,10-11H2,(H,19,23);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyPCPWCORUQQZSQQ-IFKKJYDISA-N
MW472.49 g/mol
LogP2.66
Rot. Bonds5

About (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824227) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824227
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-17(19-10-6-13-3-1-12-25-13)16-5-4-14-15(24-16)7-11-22(14)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,8-9,12,14-16H,4-7,10-11H2,(H,19,23);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyPCPWCORUQQZSQQ-IFKKJYDISA-N
XLogP2.66
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155824227) is (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCPWCORUQQZSQQ-IFKKJYDISA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c23-17(19-10-6-13-3-1-12-25-13)16-5-4-14-15(24-16)7-11-22(14)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,8-9,12,14-16H,4-7,10-11H2,(H,19,23);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).