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

C13H19FN4O3S — CID 124783879

IUPACN-[[(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
SMILESCS(=O)(=O)NC[C@@H]1OC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)17-6-12-11-2-3-18(7-9(11)8-21-12)13-15-4-10(14)5-16-13/h4-5,9,11-12,17H,2-3,6-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyVFBPVBUMAFMSTM-DLOVCJGASA-N
MW330.39 g/mol
LogP0.01
Rot. Bonds4

About 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

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 (PubChem CID 124783879) has the molecular formula C13H19FN4O3S and a molecular weight of 330.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID124783879
Molecular FormulaC13H19FN4O3S
Molecular Weight330.39 g/mol
Exact Mass330.12
IUPAC NameN-[[(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
SMILESCS(=O)(=O)NC[C@@H]1OC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)17-6-12-11-2-3-18(7-9(11)8-21-12)13-15-4-10(14)5-16-13/h4-5,9,11-12,17H,2-3,6-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyVFBPVBUMAFMSTM-DLOVCJGASA-N
XLogP0.01
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
CID 118739186
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-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 134689316
(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide
CID 163637883
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474854
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475062
N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97483401
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97483403
N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]ethanesulfonamide
CID 97483405
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]ethanesulfonamide
CID 97483406
(3R,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489485
(3S,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NC[C@@H]1OC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VFBPVBUMAFMSTM-DLOVCJGASA-N. The full InChI is InChI=1S/C13H19FN4O3S/c1-22(19,20)17-6-12-11-2-3-18(7-9(11)8-21-12)13-15-4-10(14)5-16-13/h4-5,9,11-12,17H,2-3,6-8H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.39 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124783879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).