N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H21F3N4O5S — CID 155841889

IUPACN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)16-11-9-17(13-14-5-3-6-15-13)8-10-4-2-7-20-12(10)11;3-2(4,5)1(6)7/h3,5-6,10-12,16H,2,4,7-9H2,1H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyUMCGYQLIFIDGRB-XNGOQOFYSA-N
MW426.42 g/mol
LogP0.64
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155841889) has the molecular formula C15H21F3N4O5S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155841889
Molecular FormulaC15H21F3N4O5S
Molecular Weight426.42 g/mol
Exact Mass426.12
IUPAC NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)16-11-9-17(13-14-5-3-6-15-13)8-10-4-2-7-20-12(10)11;3-2(4,5)1(6)7/h3,5-6,10-12,16H,2,4,7-9H2,1H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyUMCGYQLIFIDGRB-XNGOQOFYSA-N
XLogP0.64
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10287305, Example 286
CID 130310330
US10287305, Example 313
CID 130310355
US10287305, Example 328
CID 130310369
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
1,1,1,3,3,3-hexafluoropropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 130310357
N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
CID 97949973
N-[[(1S,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155826902
N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828181
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155828430
(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828889
(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837122
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155839663

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155841889) is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMCGYQLIFIDGRB-XNGOQOFYSA-N. The full InChI is InChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)16-11-9-17(13-14-5-3-6-15-13)8-10-4-2-7-20-12(10)11;3-2(4,5)1(6)7/h3,5-6,10-12,16H,2,4,7-9H2,1H3;(H,6,7)/t10-,11+,12-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).