(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N4O4S — CID 127021720

IUPAC(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-14(19-7-13-3-1-6-23-13)16-10-20(8-12(16)9-22-11-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h1-6,12H,7-11H2,(H,19,21);(H,6,7)/t12-,16-;/m1./s1
InChIKeyIQTJQGPPAIXTDU-VQZRABBESA-N
MW444.44 g/mol
LogP1.94
Rot. Bonds4

About (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021720) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021720
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-14(19-7-13-3-1-6-23-13)16-10-20(8-12(16)9-22-11-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h1-6,12H,7-11H2,(H,19,21);(H,6,7)/t12-,16-;/m1./s1
InChIKeyIQTJQGPPAIXTDU-VQZRABBESA-N
XLogP1.94
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023920
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127022519
(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 124781282
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847257
(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021995
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 124781992
2-(5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155859328
(3aR,6aR)-5-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422317
(3aR,6aR)-N-(cyclopropylmethyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155832524
N-[[(3aR,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829976

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127021720) is (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IQTJQGPPAIXTDU-VQZRABBESA-N. The full InChI is InChI=1S/C16H18N4O2S.C2HF3O2/c21-14(19-7-13-3-1-6-23-13)16-10-20(8-12(16)9-22-11-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h1-6,12H,7-11H2,(H,19,21);(H,6,7)/t12-,16-;/m1./s1.
What are the key properties of (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).