1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

C18H25F3N4O5 — CID 155836767

IUPAC1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-2-22-11-15(21)20-7-4-12-10-23-14(13(12)9-20)8-19-16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,17,18,19);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyUYILIWQUORRCCY-NPTJMSEESA-N
MW434.42 g/mol
LogP1.42
Rot. Bonds6

About 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836767) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155836767
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-2-22-11-15(21)20-7-4-12-10-23-14(13(12)9-20)8-19-16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,17,18,19);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyUYILIWQUORRCCY-NPTJMSEESA-N
XLogP1.42
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(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
CID 97366665
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366895
(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
CID 97388455
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388459
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide
CID 118742870
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
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021386
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (CID 155836767) is 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UYILIWQUORRCCY-NPTJMSEESA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-2-22-11-15(21)20-7-4-12-10-23-14(13(12)9-20)8-19-16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,17,18,19);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.42 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).