(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

C19H18F6N4O — CID 59627524

IUPAC(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
SMILESN[C@H]1C[C@@H](N2CCc3cnc(C(F)(F)F)nc3C2)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)29-2-1-9-6-27-18(19(23,24)25)28-16(9)7-29/h4-6,10,15,17H,1-3,7-8,26H2/t10-,15+,17-/m1/s1
InChIKeyBONNFNHWTRRZQG-TYFHEEPYSA-N
MW432.37 g/mol
LogP3.13
Rot. Bonds2

About (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

(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 (PubChem CID 59627524) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59627524
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name(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
SMILESN[C@H]1C[C@@H](N2CCc3cnc(C(F)(F)F)nc3C2)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)29-2-1-9-6-27-18(19(23,24)25)28-16(9)7-29/h4-6,10,15,17H,1-3,7-8,26H2/t10-,15+,17-/m1/s1
InChIKeyBONNFNHWTRRZQG-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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H]1C[C@@H](N2CCc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (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?
The InChIKey is BONNFNHWTRRZQG-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)29-2-1-9-6-27-18(19(23,24)25)28-16(9)7-29/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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(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 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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 59627524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).