(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine

C28H30F6N6O2 — CID 87890732

IUPAC(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine
SMILESCC[C@@H]1C[C@H](Nc2nc(N3CCOCC3)cnc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1
InChIInChI=1S/C28H30F6N6O2/c1-3-19-14-21(25-20(36-19)4-5-24(39-25)41-2)37-26-22(35-15-23(38-26)40-6-8-42-9-7-40)12-16-10-17(27(29,30)31)13-18(11-16)28(32,33)34/h4-5,10-11,13,15,19,21,36H,3,6-9,12,14H2,1-2H3,(H,37,38)/t19-,21+/m1/s1
InChIKeySGNKXDLJTWLUGA-CTNGQTDRSA-N
MW596.58 g/mol
LogP6.09
Rot. Bonds7

About (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine

(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine (PubChem CID 87890732) has the molecular formula C28H30F6N6O2 and a molecular weight of 596.58 g/mol. Its IUPAC name is (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine.

Molecular Properties

Compound Name(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine
PubChem CID87890732
Molecular FormulaC28H30F6N6O2
Molecular Weight596.58 g/mol
Exact Mass596.23
IUPAC Name(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine
SMILESCC[C@@H]1C[C@H](Nc2nc(N3CCOCC3)cnc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1
InChIInChI=1S/C28H30F6N6O2/c1-3-19-14-21(25-20(36-19)4-5-24(39-25)41-2)37-26-22(35-15-23(38-26)40-6-8-42-9-7-40)12-16-10-17(27(29,30)31)13-18(11-16)28(32,33)34/h4-5,10-11,13,15,19,21,36H,3,6-9,12,14H2,1-2H3,(H,37,38)/t19-,21+/m1/s1
InChIKeySGNKXDLJTWLUGA-CTNGQTDRSA-N
XLogP6.09
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine?
The IUPAC name of (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine (CID 87890732) is (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine.
What is the SMILES notation for (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine?
The canonical SMILES for (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine is CC[C@@H]1C[C@H](Nc2nc(N3CCOCC3)cnc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1.
What is the InChIKey of (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine?
The InChIKey is SGNKXDLJTWLUGA-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H30F6N6O2/c1-3-19-14-21(25-20(36-19)4-5-24(39-25)41-2)37-26-22(35-15-23(38-26)40-6-8-42-9-7-40)12-16-10-17(27(29,30)31)13-18(11-16)28(32,33)34/h4-5,10-11,13,15,19,21,36H,3,6-9,12,14H2,1-2H3,(H,37,38)/t19-,21+/m1/s1.
What are the key properties of (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine?
(2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine has a molecular weight of 596.58 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylpyrazin-2-yl]-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-amine is sourced from PubChem (CID 87890732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).