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

C16H23F3N4O5S — CID 155853284

IUPACN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)17-12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-21-13(11)12;3-2(4,5)1(6)7/h4,6-7,11-13,17H,2-3,5,8-10H2,1H3;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyVTXBDHQRNNVBLT-LQQCYJDJSA-N
MW440.44 g/mol
LogP1.03
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155853284) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155853284
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)17-12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-21-13(11)12;3-2(4,5)1(6)7/h4,6-7,11-13,17H,2-3,5,8-10H2,1H3;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyVTXBDHQRNNVBLT-LQQCYJDJSA-N
XLogP1.03
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.03
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]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10287305, Example 362
CID 130310398
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
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
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-[(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
N-[[(1S,3aR,7aR)-5-propylsulfonyl-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 155832349
N-[[(3S,3aR,7aR)-5-cyclopropylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836769
(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-[[(1S,3aR,7aR)-5-ethylsulfonyl-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 155839301
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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155853284) is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=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]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VTXBDHQRNNVBLT-LQQCYJDJSA-N. The full InChI is InChI=1S/C14H22N4O3S.C2HF3O2/c1-2-22(19,20)17-12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-21-13(11)12;3-2(4,5)1(6)7/h4,6-7,11-13,17H,2-3,5,8-10H2,1H3;(H,6,7)/t11-,12+,13-;/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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.03, 4 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]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).