ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C31H34F6N6O3 — CID 86610556

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H34F6N6O3/c1-4-21-16-23(27-24(8-9-26(41-27)45-3)43(21)29(44)46-5-2)40-28-38-17-25(42-10-6-7-11-42)22(39-28)14-18-12-19(30(32,33)34)15-20(13-18)31(35,36)37/h8-9,12-13,15,17,21,23H,4-7,10-11,14,16H2,1-3H3,(H,38,39,40)/t21-,23+/m1/s1
InChIKeyAVWDMPYUEHTMKU-GGAORHGYSA-N
MW652.64 g/mol
LogP7.41
Rot. Bonds8

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610556) has the molecular formula C31H34F6N6O3 and a molecular weight of 652.64 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610556
Molecular FormulaC31H34F6N6O3
Molecular Weight652.64 g/mol
Exact Mass652.26
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H34F6N6O3/c1-4-21-16-23(27-24(8-9-26(41-27)45-3)43(21)29(44)46-5-2)40-28-38-17-25(42-10-6-7-11-42)22(39-28)14-18-12-19(30(32,33)34)15-20(13-18)31(35,36)37/h8-9,12-13,15,17,21,23H,4-7,10-11,14,16H2,1-3H3,(H,38,39,40)/t21-,23+/m1/s1
InChIKeyAVWDMPYUEHTMKU-GGAORHGYSA-N
XLogP7.41
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610556) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCCC3)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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is AVWDMPYUEHTMKU-GGAORHGYSA-N. The full InChI is InChI=1S/C31H34F6N6O3/c1-4-21-16-23(27-24(8-9-26(41-27)45-3)43(21)29(44)46-5-2)40-28-38-17-25(42-10-6-7-11-42)22(39-28)14-18-12-19(30(32,33)34)15-20(13-18)31(35,36)37/h8-9,12-13,15,17,21,23H,4-7,10-11,14,16H2,1-3H3,(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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 652.64 g/mol, XLogP of 7.41, 8 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-pyrrolidin-1-ylpyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).