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;2,2,2-trifluoroacetic acid

C18H19F4N5O4S — CID 155830273

IUPACN-[[(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;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5O2S.C2HF3O2/c1-9-21-13(8-25-9)15(23)18-2-10-7-24-14-6-22(5-12(10)14)16-19-3-11(17)4-20-16;3-2(4,5)1(6)7/h3-4,8,10,12,14H,2,5-7H2,1H3,(H,18,23);(H,6,7)/t10-,12-,14-;/m1./s1
InChIKeyMEZPNTHJUNYWSF-SRVRJAHMSA-N
MW477.44 g/mol
LogP1.90
Rot. Bonds4

About 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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 155830273) has the molecular formula C18H19F4N5O4S and a molecular weight of 477.44 g/mol. Its IUPAC name is 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(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;2,2,2-trifluoroacetic acid
PubChem CID155830273
Molecular FormulaC18H19F4N5O4S
Molecular Weight477.44 g/mol
Exact Mass477.11
IUPAC NameN-[[(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;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5O2S.C2HF3O2/c1-9-21-13(8-25-9)15(23)18-2-10-7-24-14-6-22(5-12(10)14)16-19-3-11(17)4-20-16;3-2(4,5)1(6)7/h3-4,8,10,12,14H,2,5-7H2,1H3,(H,18,23);(H,6,7)/t10-,12-,14-;/m1./s1
InChIKeyMEZPNTHJUNYWSF-SRVRJAHMSA-N
XLogP1.90
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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;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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 145146351
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[6-(methylamino)hexanoylamino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 146738240
4-[[2-[1-Acetyloxy-3-[(2-cyclobutylacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 156299951
(4R)-4-[[2-[1-acetyloxy-3-[(2-cyclopropylacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 156299954
4-[[2-[1-Acetyloxy-3-[(2-cyclopropylacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 156300017
(4R)-4-[[2-[1-acetyloxy-3-[cyclopropanecarbonyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 156300099
(4R)-4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
CID 156300100

Frequently Asked Questions

What is the IUPAC name of 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;2,2,2-trifluoroacetic acid?
The IUPAC name of 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;2,2,2-trifluoroacetic acid (CID 155830273) is 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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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;2,2,2-trifluoroacetic acid?
The InChIKey is MEZPNTHJUNYWSF-SRVRJAHMSA-N. The full InChI is InChI=1S/C16H18FN5O2S.C2HF3O2/c1-9-21-13(8-25-9)15(23)18-2-10-7-24-14-6-22(5-12(10)14)16-19-3-11(17)4-20-16;3-2(4,5)1(6)7/h3-4,8,10,12,14H,2,5-7H2,1H3,(H,18,23);(H,6,7)/t10-,12-,14-;/m1./s1.
What are the key properties of 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).