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

C18H23F3N4O4 — CID 155843495

IUPAC[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2,5-6,11-14H,1,3-4,7-10H2,(H,17,18,19);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyAJKSIXBTLRFPKR-SOIKFHLCSA-N
MW416.40 g/mol
LogP1.80
Rot. Bonds4

About [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone;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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843495) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 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]-cyclobutylmethanone;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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155843495
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2,5-6,11-14H,1,3-4,7-10H2,(H,17,18,19);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyAJKSIXBTLRFPKR-SOIKFHLCSA-N
XLogP1.80
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methyl]cyclobutanecarboxamide
CID 118740714
(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-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
3,3-difluoro-N-[2-[(8R)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233879
3,3-difluoro-N-[2-[(8S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclobutane-1-carboxamide
CID 124233880
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
(1-Fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685292
3,3-difluoro-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]cyclobutane-1-carboxamide
CID 133135706
(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

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]-cyclobutylmethanone;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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid (CID 155843495) is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone;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]-cyclobutylmethanone;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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid is O=C(C1CCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.
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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AJKSIXBTLRFPKR-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16;3-2(4,5)1(6)7/h2,5-6,11-14H,1,3-4,7-10H2,(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]-cyclobutylmethanone;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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-cyclobutylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).