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

C15H19F2N3O4S — CID 131689145

IUPACN-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3cc(F)ncc3F)C[C@@H]21
InChIInChI=1S/C15H19F2N3O4S/c1-25(22,23)19-6-13-11-7-20(3-2-9(11)8-24-13)15(21)10-4-14(17)18-5-12(10)16/h4-5,9,11,13,19H,2-3,6-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyUSWTZOGKYUFJHM-XHVZSJERSA-N
MW375.40 g/mol
LogP0.39
Rot. Bonds4

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

N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (PubChem CID 131689145) has the molecular formula C15H19F2N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
PubChem CID131689145
Molecular FormulaC15H19F2N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC NameN-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3cc(F)ncc3F)C[C@@H]21
InChIInChI=1S/C15H19F2N3O4S/c1-25(22,23)19-6-13-11-7-20(3-2-9(11)8-24-13)15(21)10-4-14(17)18-5-12(10)16/h4-5,9,11,13,19H,2-3,6-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyUSWTZOGKYUFJHM-XHVZSJERSA-N
XLogP0.39
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (CID 131689145) is N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3cc(F)ncc3F)C[C@@H]21.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The InChIKey is USWTZOGKYUFJHM-XHVZSJERSA-N. The full InChI is InChI=1S/C15H19F2N3O4S/c1-25(22,23)19-6-13-11-7-20(3-2-9(11)8-24-13)15(21)10-4-14(17)18-5-12(10)16/h4-5,9,11,13,19H,2-3,6-8H2,1H3/t9-,11-,13+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide has a molecular weight of 375.40 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(2,5-difluoropyridine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131689145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).