1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155837130

IUPAC1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(12-24-14-4-1-2-5-14)22-9-15-13(11-25-16(15)10-22)8-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-7,13-16H,1-2,4-5,8-12H2,(H,19,20,21);(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyVSKUYONVEILWSY-QALYCTJVSA-N
MW460.45 g/mol
LogP1.95
Rot. Bonds6

About 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid

1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155837130) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155837130
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-17(12-24-14-4-1-2-5-14)22-9-15-13(11-25-16(15)10-22)8-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-7,13-16H,1-2,4-5,8-12H2,(H,19,20,21);(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyVSKUYONVEILWSY-QALYCTJVSA-N
XLogP1.95
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 127023432
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023433
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 124231862
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 125244010
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
2-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825590
N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825967

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid (CID 155837130) is 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid is O=C(COC1CCCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VSKUYONVEILWSY-QALYCTJVSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-17(12-24-14-4-1-2-5-14)22-9-15-13(11-25-16(15)10-22)8-21-18-19-6-3-7-20-18;3-2(4,5)1(6)7/h3,6-7,13-16H,1-2,4-5,8-12H2,(H,19,20,21);(H,6,7)/t13-,15+,16+;/m0./s1.
What are the key properties of 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid?
1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-cyclopentyloxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).