[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

C16H22F2N2O4 — CID 171558317

IUPAC[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(8-22-10(7-21)14(13)24-15)19-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14,21H,7-8H2,1-3H3,(H,19,20)/t9-,10+,13+,14-/m0/s1
InChIKeyCZBOFIVQMCMVLT-PJQZNRQZSA-N
MW344.36 g/mol
LogP1.88
Rot. Bonds4

About [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 171558317) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID171558317
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(8-22-10(7-21)14(13)24-15)19-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14,21H,7-8H2,1-3H3,(H,19,20)/t9-,10+,13+,14-/m0/s1
InChIKeyCZBOFIVQMCMVLT-PJQZNRQZSA-N
XLogP1.88
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 156818522
(2R,3R,4R,5R,6S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408457
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408673
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167408811
(2R,3R,4R,5S)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975288
(2R,3R,4R,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975434
(2R,3R,4R,5R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975541
(2R,3R,4R,5S)-5-[[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221556
(1S,2R,3R,4R,5S)-1-[[3-[[4-(cyclobutylmethyl)cyclohexyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221670
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 167221674
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221786
(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221791

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 171558317) is [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cccc(C(C)(F)F)n1)CO[C@@H]2CO.
What is the InChIKey of [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is CZBOFIVQMCMVLT-PJQZNRQZSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-15(2)23-13-9(8-22-10(7-21)14(13)24-15)19-12-6-4-5-11(20-12)16(3,17)18/h4-6,9-10,13-14,21H,7-8H2,1-3H3,(H,19,20)/t9-,10+,13+,14-/m0/s1.
What are the key properties of [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 344.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 171558317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).