(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

C19H18F6N4O — CID 24781048

IUPAC(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CCc3nc(C(F)(F)F)ncc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N4O/c20-12-5-14(22)13(21)4-11(12)17-15(26)3-10(8-30-17)29-2-1-16-9(7-29)6-27-18(28-16)19(23,24)25/h4-6,10,15,17H,1-3,7-8,26H2/t10-,15+,17-/m1/s1
InChIKeyLZKJDSVZROOFQA-TYFHEEPYSA-N
MW432.37 g/mol
LogP3.13
Rot. Bonds2

About (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 24781048) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID24781048
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CCc3nc(C(F)(F)F)ncc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F6N4O/c20-12-5-14(22)13(21)4-11(12)17-15(26)3-10(8-30-17)29-2-1-16-9(7-29)6-27-18(28-16)19(23,24)25/h4-6,10,15,17H,1-3,7-8,26H2/t10-,15+,17-/m1/s1
InChIKeyLZKJDSVZROOFQA-TYFHEEPYSA-N
XLogP3.13
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine with MolForge

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Related Compounds

(2R,3S)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 162583986
(2R,3S,5R)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 59627524
(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16725327
(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 162583987
(2R,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16747667
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224
2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
CID 67964995
(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 129045742
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 143674557
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630
(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone
CID 68809637

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 24781048) is (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2CCc3nc(C(F)(F)F)ncc3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is LZKJDSVZROOFQA-TYFHEEPYSA-N. The full InChI is InChI=1S/C19H18F6N4O/c20-12-5-14(22)13(21)4-11(12)17-15(26)3-10(8-30-17)29-2-1-16-9(7-29)6-27-18(28-16)19(23,24)25/h4-6,10,15,17H,1-3,7-8,26H2/t10-,15+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 432.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 24781048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).