[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C18H19F3N4O4S — CID 155824830

IUPAC[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-15(11-2-5-23-10-11)20-7-13-12(9-22-14(13)8-20)6-19-16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,10,12-14H,6-9H2,(H,17,18,19);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyYYRJHEVNKMMFDY-SOIKFHLCSA-N
MW444.44 g/mol
LogP2.37
Rot. Bonds4

About [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824830) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155824830
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-15(11-2-5-23-10-11)20-7-13-12(9-22-14(13)8-20)6-19-16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,10,12-14H,6-9H2,(H,17,18,19);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyYYRJHEVNKMMFDY-SOIKFHLCSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
CID 97474227
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486534
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486536
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486539
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486542
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124233696
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124780372
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124780373
N-[[(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
CID 124781516
[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 131661692
[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823657

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155824830) is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.
What is the InChIKey of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YYRJHEVNKMMFDY-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H18N4O2S.C2HF3O2/c21-15(11-2-5-23-10-11)20-7-13-12(9-22-14(13)8-20)6-19-16-17-3-1-4-18-16;3-2(4,5)1(6)7/h1-5,10,12-14H,6-9H2,(H,17,18,19);(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).