ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C30H32F6N6O3 — CID 87546818

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2cccnc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H32F6N6O3/c1-3-21-16-23(26-24(6-5-7-37-26)42(21)28(43)45-4-2)40-27-38-17-25(41-8-10-44-11-9-41)22(39-27)14-18-12-19(29(31,32)33)15-20(13-18)30(34,35)36/h5-7,12-13,15,17,21,23H,3-4,8-11,14,16H2,1-2H3,(H,38,39,40)/t21-,23+/m1/s1
InChIKeyZHQKMKFCNJAKFH-GGAORHGYSA-N
MW638.61 g/mol
LogP6.64
Rot. Bonds7

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87546818) has the molecular formula C30H32F6N6O3 and a molecular weight of 638.61 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87546818
Molecular FormulaC30H32F6N6O3
Molecular Weight638.61 g/mol
Exact Mass638.24
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2cccnc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H32F6N6O3/c1-3-21-16-23(26-24(6-5-7-37-26)42(21)28(43)45-4-2)40-27-38-17-25(41-8-10-44-11-9-41)22(39-27)14-18-12-19(29(31,32)33)15-20(13-18)30(34,35)36/h5-7,12-13,15,17,21,23H,3-4,8-11,14,16H2,1-2H3,(H,38,39,40)/t21-,23+/m1/s1
InChIKeyZHQKMKFCNJAKFH-GGAORHGYSA-N
XLogP6.64
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87546818) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2cccnc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ZHQKMKFCNJAKFH-GGAORHGYSA-N. The full InChI is InChI=1S/C30H32F6N6O3/c1-3-21-16-23(26-24(6-5-7-37-26)42(21)28(43)45-4-2)40-27-38-17-25(41-8-10-44-11-9-41)22(39-27)14-18-12-19(29(31,32)33)15-20(13-18)30(34,35)36/h5-7,12-13,15,17,21,23H,3-4,8-11,14,16H2,1-2H3,(H,38,39,40)/t21-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 638.61 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87546818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).