(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C18H25N3O4S — CID 155879446

IUPAC(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCc1ccncc1)[C@@H]1C[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2O1
InChIInChI=1S/C18H25N3O4S/c22-18(20-9-5-13-3-7-19-8-4-13)16-11-14-6-10-21(12-17(14)25-16)26(23,24)15-1-2-15/h3-4,7-8,14-17H,1-2,5-6,9-12H2,(H,20,22)/t14-,16-,17+/m0/s1
InChIKeyTTWGFBMBMKOSLQ-BHYGNILZSA-N
MW379.48 g/mol
LogP0.71
Rot. Bonds6

About (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 155879446) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID155879446
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCc1ccncc1)[C@@H]1C[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2O1
InChIInChI=1S/C18H25N3O4S/c22-18(20-9-5-13-3-7-19-8-4-13)16-11-14-6-10-21(12-17(14)25-16)26(23,24)15-1-2-15/h3-4,7-8,14-17H,1-2,5-6,9-12H2,(H,20,22)/t14-,16-,17+/m0/s1
InChIKeyTTWGFBMBMKOSLQ-BHYGNILZSA-N
XLogP0.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(2R,3aS,7aS)-N-(2-pyridin-4-ylethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388525
(2S,3aS,7aS)-N-(2-pyridin-4-ylethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366837
(2S,3aS,7aS)-6-(furan-2-ylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366835
(2S,3aS,7aS)-6-(dimethylsulfamoyl)-N-(2-pyridin-2-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155876589
(2R,3aS,7aS)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155902655
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834873
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021654
1-(2-pyridin-4-ylethylsulfamoyl)piperidine-4-carboxylic acid
CID 60913226
(2S,3aR,7aR)-N-cyclobutyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124786275
(2S,3aR,7aR)-6-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783218
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366898
(2R,3aS,7aS)-6-cyclopropylsulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155877537

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 155879446) is (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is O=C(NCCc1ccncc1)[C@@H]1C[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2O1.
What is the InChIKey of (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is TTWGFBMBMKOSLQ-BHYGNILZSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-18(20-9-5-13-3-7-19-8-4-13)16-11-14-6-10-21(12-17(14)25-16)26(23,24)15-1-2-15/h3-4,7-8,14-17H,1-2,5-6,9-12H2,(H,20,22)/t14-,16-,17+/m0/s1.
What are the key properties of (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-6-cyclopropylsulfonyl-N-(2-pyridin-4-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155879446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).