N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine

C15H17F4N5O3 — CID 171558430

IUPACN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C15H17F4N5O3/c1-14(2)26-11-8(6-25-9(5-21-24-20)12(11)27-14)22-13-7(16)3-4-10(23-13)15(17,18)19/h3-4,8-9,11-12H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11+,12-/m0/s1
InChIKeyZGDIHKANXXYNLJ-SPFNVWMYSA-N
MW391.33 g/mol
LogP3.25
Rot. Bonds4

About N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine

N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 171558430) has the molecular formula C15H17F4N5O3 and a molecular weight of 391.33 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
PubChem CID171558430
Molecular FormulaC15H17F4N5O3
Molecular Weight391.33 g/mol
Exact Mass391.13
IUPAC NameN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C15H17F4N5O3/c1-14(2)26-11-8(6-25-9(5-21-24-20)12(11)27-14)22-13-7(16)3-4-10(23-13)15(17,18)19/h3-4,8-9,11-12H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11+,12-/m0/s1
InChIKeyZGDIHKANXXYNLJ-SPFNVWMYSA-N
XLogP3.25
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

(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)-5-[[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221556
(2R,3R,4R,5S)-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221791
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
N-[(3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-5-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171399985
(2R,3R,4R,5S)-5-[[5-fluoro-1-methyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 171400097
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171400168
(3aS,7S,7aR)-5-(6-benzyl-5,5-difluoro-2H-pyridin-4-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556576
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
CID 171556707
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171556817
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556989
2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557307

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine (CID 171558430) is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN=[N+]=[N-].
What is the InChIKey of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZGDIHKANXXYNLJ-SPFNVWMYSA-N. The full InChI is InChI=1S/C15H17F4N5O3/c1-14(2)26-11-8(6-25-9(5-21-24-20)12(11)27-14)22-13-7(16)3-4-10(23-13)15(17,18)19/h3-4,8-9,11-12H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11+,12-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine?
N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 391.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171558430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).