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

C17H25F3N4O5S — CID 155848432

IUPACN-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-11-6-16-15(17-7-11)19-5-4-13-12(9-19)10-22-14(13)8-18-23(2,20)21;3-2(4,5)1(6)7/h6-7,12-14,18H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyLFBRWMDQIUWRHG-MBLYYGPHSA-N
MW454.47 g/mol
LogP1.06
Rot. Bonds5

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

N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155848432) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155848432
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
IUPAC NameN-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-11-6-16-15(17-7-11)19-5-4-13-12(9-19)10-22-14(13)8-18-23(2,20)21;3-2(4,5)1(6)7/h6-7,12-14,18H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyLFBRWMDQIUWRHG-MBLYYGPHSA-N
XLogP1.06
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
N-[[(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124244461
N-[[(3R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783140
N-[[(1R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124783879
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-[[(1S,3aR,7aR)-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827582
N-[[(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831541
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
8-(5-Fluoropyrimidin-2-yl)-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834509
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
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-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155840015

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155848432) is N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC[C@@H]3[C@@H](CO[C@@H]3CNS(C)(=O)=O)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LFBRWMDQIUWRHG-MBLYYGPHSA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-11-6-16-15(17-7-11)19-5-4-13-12(9-19)10-22-14(13)8-18-23(2,20)21;3-2(4,5)1(6)7/h6-7,12-14,18H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).