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

C19H21F3N4O4S — CID 127022256

IUPAC(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17;3-2(4,5)1(6)7/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyZRCMGUBCDANVAW-RFMLDLTKSA-N
MW458.46 g/mol
LogP2.61
Rot. Bonds4

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

(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022256) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022256
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17;3-2(4,5)1(6)7/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyZRCMGUBCDANVAW-RFMLDLTKSA-N
XLogP2.61
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127022256) is (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZRCMGUBCDANVAW-RFMLDLTKSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17;3-2(4,5)1(6)7/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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 458.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-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 127022256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).