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-(4,4-difluorocyclohexyl)urea

C19H25F2N3O4 — CID 90286065

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-(4,4-difluorocyclohexyl)urea
SMILESCc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C19H25F2N3O4/c1-11-14(3-2-8-22-11)28-15-10-27-16-13(9-26-17(15)16)24-18(25)23-12-4-6-19(20,21)7-5-12/h2-3,8,12-13,15-17H,4-7,9-10H2,1H3,(H2,23,24,25)/t13-,15-,16+,17+/m0/s1
InChIKeyVPDVRDQRIFNJCR-QMCVQRASSA-N
MW397.42 g/mol
LogP2.18
Rot. Bonds4

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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)urea (PubChem CID 90286065) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)urea
PubChem CID90286065
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
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-(4,4-difluorocyclohexyl)urea
SMILESCc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C19H25F2N3O4/c1-11-14(3-2-8-22-11)28-15-10-27-16-13(9-26-17(15)16)24-18(25)23-12-4-6-19(20,21)7-5-12/h2-3,8,12-13,15-17H,4-7,9-10H2,1H3,(H2,23,24,25)/t13-,15-,16+,17+/m0/s1
InChIKeyVPDVRDQRIFNJCR-QMCVQRASSA-N
XLogP2.18
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)urea (CID 90286065) 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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)urea is Cc1ncccc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NC1CCC(F)(F)CC1.
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-(4,4-difluorocyclohexyl)urea?
The InChIKey is VPDVRDQRIFNJCR-QMCVQRASSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-11-14(3-2-8-22-11)28-15-10-27-16-13(9-26-17(15)16)24-18(25)23-12-4-6-19(20,21)7-5-12/h2-3,8,12-13,15-17H,4-7,9-10H2,1H3,(H2,23,24,25)/t13-,15-,16+,17+/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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)urea has a molecular weight of 397.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4,4-difluorocyclohexyl)urea is sourced from PubChem (CID 90286065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).