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

C19H25F3N4O5 — CID 155840112

IUPAC[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCCO1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-16(14-3-1-8-23-14)21-7-4-12-11-24-15(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,12-15H,1,3-4,7-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+,15+;/m0./s1
InChIKeyRGUMTOVDPSIOJF-FFIJQSHZSA-N
MW446.43 g/mol
LogP1.56
Rot. Bonds4

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

[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840112) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155840112
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCCO1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-16(14-3-1-8-23-14)21-7-4-12-11-24-15(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,12-15H,1,3-4,7-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+,15+;/m0./s1
InChIKeyRGUMTOVDPSIOJF-FFIJQSHZSA-N
XLogP1.56
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;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;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
(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;2,2,2-trifluoroacetic acid
CID 127022398
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155840112) is [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CCCO1)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.
What is the InChIKey of [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RGUMTOVDPSIOJF-FFIJQSHZSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-16(14-3-1-8-23-14)21-7-4-12-11-24-15(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h2,5-6,12-15H,1,3-4,7-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+,15+;/m0./s1.
What are the key properties of [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
[(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).