(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine

C12H12ClF3N2O2 — CID 139332209

IUPAC(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine
SMILESC[C@]1(N)CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl
InChIInChI=1S/C12H12ClF3N2O2/c1-10(17)2-3-19-8-6(10)4-7(18-9(8)13)11(5-20-11)12(14,15)16/h4H,2-3,5,17H2,1H3/t10-,11?/m0/s1
InChIKeyATAWAANVRZWUAL-VUWPPUDQSA-N
MW308.69 g/mol
LogP2.48
Rot. Bonds1

About (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine

(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine (PubChem CID 139332209) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine.

Molecular Properties

Compound Name(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine
PubChem CID139332209
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine
SMILESC[C@]1(N)CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl
InChIInChI=1S/C12H12ClF3N2O2/c1-10(17)2-3-19-8-6(10)4-7(18-9(8)13)11(5-20-11)12(14,15)16/h4H,2-3,5,17H2,1H3/t10-,11?/m0/s1
InChIKeyATAWAANVRZWUAL-VUWPPUDQSA-N
XLogP2.48
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-chloro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-amine
CID 89964146
6-Chloro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-amine
CID 89964148
(4S)-6-chloro-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-amine
CID 89966184
3-(azidomethyl)-7-chloro-3-methyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridine
CID 117924180
3-amino-2-[3-(azidomethyl)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 117924181
N-[7-chloro-3-propan-2-yl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 117924450
4-(2-Azidoethyl)-2-chloro-3-ethoxy-6-[2-(trifluoromethyl)oxiran-2-yl]pyridine
CID 117924752
N-[7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 117924860
3-(azidomethyl)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridine
CID 117936572
N-[7-chloro-3-ethyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 117937028
N-[7-chloro-3-ethyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 117937043
(4S)-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-6H-chromeno[2,3-c]pyridine]-7',7'-diamine
CID 118468807

Frequently Asked Questions

What is the IUPAC name of (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine?
The IUPAC name of (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine (CID 139332209) is (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine.
What is the SMILES notation for (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine?
The canonical SMILES for (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine is C[C@]1(N)CCOc2c1cc(C1(C(F)(F)F)CO1)nc2Cl.
What is the InChIKey of (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine?
The InChIKey is ATAWAANVRZWUAL-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c1-10(17)2-3-19-8-6(10)4-7(18-9(8)13)11(5-20-11)12(14,15)16/h4H,2-3,5,17H2,1H3/t10-,11?/m0/s1.
What are the key properties of (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine?
(4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine has a molecular weight of 308.69 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-chloro-4-methyl-6-[2-(trifluoromethyl)oxiran-2-yl]-2,3-dihydropyrano[2,3-c]pyridin-4-amine is sourced from PubChem (CID 139332209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).