1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea

C21H23F2N3O5 — CID 77105298

IUPAC1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
SMILESCc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H23F2N3O5/c1-12-15(7-4-8-24-12)30-17-11-29-18-14(10-28-19(17)18)26-21(27)25-9-13-5-2-3-6-16(13)31-20(22)23/h2-8,14,17-20H,9-11H2,1H3,(H2,25,26,27)/t14-,17-,18+,19+/m0/s1
InChIKeyQYKIOBZFIPCDJD-WQANXHIZSA-N
MW435.43 g/mol
LogP2.40
Rot. Bonds7

About 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea

1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea (PubChem CID 77105298) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
PubChem CID77105298
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
SMILESCc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H23F2N3O5/c1-12-15(7-4-8-24-12)30-17-11-29-18-14(10-28-19(17)18)26-21(27)25-9-13-5-2-3-6-16(13)31-20(22)23/h2-8,14,17-20H,9-11H2,1H3,(H2,25,26,27)/t14-,17-,18+,19+/m0/s1
InChIKeyQYKIOBZFIPCDJD-WQANXHIZSA-N
XLogP2.40
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea (CID 77105298) is 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea is Cc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The InChIKey is QYKIOBZFIPCDJD-WQANXHIZSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c1-12-15(7-4-8-24-12)30-17-11-29-18-14(10-28-19(17)18)26-21(27)25-9-13-5-2-3-6-16(13)31-20(22)23/h2-8,14,17-20H,9-11H2,1H3,(H2,25,26,27)/t14-,17-,18+,19+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea has a molecular weight of 435.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-[(2-methyl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[[2-(difluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 77105298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).