N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 127023259

IUPACN-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c1-2-10-3-17-16(18-4-10)21-5-12(11-6-23-7-14(11)21)20-15(22)13-8-24-9-19-13;3-2(4,5)1(6)7/h3-4,8-9,11-12,14H,2,5-7H2,1H3,(H,20,22);(H,6,7)/t11-,12-,14-;/m1./s1
InChIKeyKYWRWSXZXCFEJT-PGCMWVOQSA-N
MW459.45 g/mol
LogP1.76
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023259) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023259
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC NameN-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c1-2-10-3-17-16(18-4-10)21-5-12(11-6-23-7-14(11)21)20-15(22)13-8-24-9-19-13;3-2(4,5)1(6)7/h3-4,8-9,11-12,14H,2,5-7H2,1H3,(H,20,22);(H,6,7)/t11-,12-,14-;/m1./s1
InChIKeyKYWRWSXZXCFEJT-PGCMWVOQSA-N
XLogP1.76
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023259) is N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCc1cnc(N2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KYWRWSXZXCFEJT-PGCMWVOQSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c1-2-10-3-17-16(18-4-10)21-5-12(11-6-23-7-14(11)21)20-15(22)13-8-24-9-19-13;3-2(4,5)1(6)7/h3-4,8-9,11-12,14H,2,5-7H2,1H3,(H,20,22);(H,6,7)/t11-,12-,14-;/m1./s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).