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

C15H19F4N3O3 — CID 171556817

IUPACN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN
InChIInChI=1S/C15H19F4N3O3/c1-14(2)24-11-8(6-23-9(5-20)12(11)25-14)21-13-7(16)3-4-10(22-13)15(17,18)19/h3-4,8-9,11-12H,5-6,20H2,1-2H3,(H,21,22)/t8-,9+,11+,12-/m0/s1
InChIKeyOMJPCLYRWFHCTP-SPFNVWMYSA-N
MW365.33 g/mol
LogP1.90
Rot. Bonds3

About 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

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 (PubChem CID 171556817) has the molecular formula C15H19F4N3O3 and a molecular weight of 365.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171556817
Molecular FormulaC15H19F4N3O3
Molecular Weight365.33 g/mol
Exact Mass365.14
IUPAC NameN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN
InChIInChI=1S/C15H19F4N3O3/c1-14(2)24-11-8(6-23-9(5-20)12(11)25-14)21-13-7(16)3-4-10(22-13)15(17,18)19/h3-4,8-9,11-12H,5-6,20H2,1-2H3,(H,21,22)/t8-,9+,11+,12-/m0/s1
InChIKeyOMJPCLYRWFHCTP-SPFNVWMYSA-N
XLogP1.90
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975434
(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
(2R,3R,4R,5S,6R)-5-[(6-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408476
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399982
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CN.
What is the InChIKey of 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?
The InChIKey is OMJPCLYRWFHCTP-SPFNVWMYSA-N. The full InChI is InChI=1S/C15H19F4N3O3/c1-14(2)24-11-8(6-23-9(5-20)12(11)25-14)21-13-7(16)3-4-10(22-13)15(17,18)19/h3-4,8-9,11-12H,5-6,20H2,1-2H3,(H,21,22)/t8-,9+,11+,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).