(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C21H28F2N2O3 — CID 155878653

IUPAC(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2O1
InChIInChI=1S/C21H28F2N2O3/c22-17-2-1-15(9-18(17)23)12-25-6-3-16-10-19(28-20(16)13-25)21(26)24-11-14-4-7-27-8-5-14/h1-2,9,14,16,19-20H,3-8,10-13H2,(H,24,26)/t16-,19+,20+/m0/s1
InChIKeyAHYGXTQJXIYYKD-PWIZWCRZSA-N
MW394.46 g/mol
LogP2.49
Rot. Bonds5

About (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 155878653) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID155878653
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2O1
InChIInChI=1S/C21H28F2N2O3/c22-17-2-1-15(9-18(17)23)12-25-6-3-16-10-19(28-20(16)13-25)21(26)24-11-14-4-7-27-8-5-14/h1-2,9,14,16,19-20H,3-8,10-13H2,(H,24,26)/t16-,19+,20+/m0/s1
InChIKeyAHYGXTQJXIYYKD-PWIZWCRZSA-N
XLogP2.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aS,7aS)-6-(furan-3-ylmethyl)-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366695
(2S,3aR,7aR)-6-(furan-3-ylmethyl)-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783043
(2S,3aR,7aR)-6-[(3,4-difluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155875490
(2S,3aR,7aR)-6-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124781569
[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 155878543
(2R,3aS,7aR)-6-(oxan-4-yl)-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366930
(2R,3aS,7aS)-N-(oxan-4-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366487
(2S,3aR,7aR)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124781304
(2S,3aR,7aS)-N-(furan-2-ylmethyl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124782657
(2S,3aR,7aR)-6-(oxan-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783187
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366873

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 155878653) is (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is O=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2O1.
What is the InChIKey of (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is AHYGXTQJXIYYKD-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c22-17-2-1-15(9-18(17)23)12-25-6-3-16-10-19(28-20(16)13-25)21(26)24-11-14-4-7-27-8-5-14/h1-2,9,14,16,19-20H,3-8,10-13H2,(H,24,26)/t16-,19+,20+/m0/s1.
What are the key properties of (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155878653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).