(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

C20H22F2N2O3 — CID 155875490

IUPAC(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
SMILESO=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@@H]2O1
InChIInChI=1S/C20H22F2N2O3/c21-16-4-3-13(8-17(16)22)11-24-6-5-14-9-18(27-19(14)12-24)20(25)23-10-15-2-1-7-26-15/h1-4,7-8,14,18-19H,5-6,9-12H2,(H,23,25)/t14-,18+,19+/m1/s1
InChIKeyHLYWAKCWAUUSPN-CCKFTAQKSA-N
MW376.40 g/mol
LogP2.85
Rot. Bonds5

About (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

(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 (PubChem CID 155875490) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155875490
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name(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
SMILESO=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@@H]2O1
InChIInChI=1S/C20H22F2N2O3/c21-16-4-3-13(8-17(16)22)11-24-6-5-14-9-18(27-19(14)12-24)20(25)23-10-15-2-1-7-26-15/h1-4,7-8,14,18-19H,5-6,9-12H2,(H,23,25)/t14-,18+,19+/m1/s1
InChIKeyHLYWAKCWAUUSPN-CCKFTAQKSA-N
XLogP2.85
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3aS,7aR)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366977
(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
(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840341
(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,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
[(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
(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131682949
(2S,3aR,7aR)-N-(furan-2-ylmethyl)-6-(1H-pyrrole-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131682993
(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[2-(1-hydroxycyclobutyl)acetyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131687012
(2R,3aS,7aR)-N-(furan-2-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366974
(2R,3aS,7aS)-N-(furan-2-ylmethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366549
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97408270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccco1)[C@@H]1C[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is HLYWAKCWAUUSPN-CCKFTAQKSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c21-16-4-3-13(8-17(16)22)11-24-6-5-14-9-18(27-19(14)12-24)20(25)23-10-15-2-1-7-26-15/h1-4,7-8,14,18-19H,5-6,9-12H2,(H,23,25)/t14-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).