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

C17H17F4N5O4S — CID 155852455

IUPACN-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5O2S.C2HF3O2/c16-10-2-18-15(19-3-10)21-4-11-9(6-23-13(11)5-21)1-17-14(22)12-7-24-8-20-12;3-2(4,5)1(6)7/h2-3,7-9,11,13H,1,4-6H2,(H,17,22);(H,6,7)/t9-,11+,13+;/m0./s1
InChIKeyNPAVBUZQIHHEKQ-CJFXAZPISA-N
MW463.41 g/mol
LogP1.59
Rot. Bonds4

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

N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852455) has the molecular formula C17H17F4N5O4S and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852455
Molecular FormulaC17H17F4N5O4S
Molecular Weight463.41 g/mol
Exact Mass463.09
IUPAC NameN-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5O2S.C2HF3O2/c16-10-2-18-15(19-3-10)21-4-11-9(6-23-13(11)5-21)1-17-14(22)12-7-24-8-20-12;3-2(4,5)1(6)7/h2-3,7-9,11,13H,1,4-6H2,(H,17,22);(H,6,7)/t9-,11+,13+;/m0./s1
InChIKeyNPAVBUZQIHHEKQ-CJFXAZPISA-N
XLogP1.59
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 97386644
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
CID 97386646
N-[(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 125239008
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022259
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
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,3-thiazole-4-carboxamide
CID 97474243
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 124227213
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 124241227
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 124780732
N-[[(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,3-thiazole-4-carboxamide
CID 124781198
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 124806064
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 124806065

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155852455) is N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NPAVBUZQIHHEKQ-CJFXAZPISA-N. The full InChI is InChI=1S/C15H16FN5O2S.C2HF3O2/c16-10-2-18-15(19-3-10)21-4-11-9(6-23-13(11)5-21)1-17-14(22)12-7-24-8-20-12;3-2(4,5)1(6)7/h2-3,7-9,11,13H,1,4-6H2,(H,17,22);(H,6,7)/t9-,11+,13+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).