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

C34H42F6N8O4 — CID 87547390

IUPACethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCNC(=O)N1CCN(C2=CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)N=C2)CC1
InChIInChI=1S/C34H42F6N8O4/c1-5-24-17-26(29-27(8-9-28(44-29)51-4)48(24)32(50)52-7-3)43-30-42-18-25(45-10-12-46(13-11-45)31(49)41-6-2)20-47(30)19-21-14-22(33(35,36)37)16-23(15-21)34(38,39)40/h8-9,14-16,18,20,24,26,30,43H,5-7,10-13,17,19H2,1-4H3,(H,41,49)/t24-,26+,30?/m1/s1
InChIKeyICQCFCWRVXOTFY-MJAHCGDXSA-N
MW740.75 g/mol
LogP5.96
Rot. Bonds9

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

ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547390) has the molecular formula C34H42F6N8O4 and a molecular weight of 740.75 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547390
Molecular FormulaC34H42F6N8O4
Molecular Weight740.75 g/mol
Exact Mass740.32
IUPAC Nameethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCNC(=O)N1CCN(C2=CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)N=C2)CC1
InChIInChI=1S/C34H42F6N8O4/c1-5-24-17-26(29-27(8-9-28(44-29)51-4)48(24)32(50)52-7-3)43-30-42-18-25(45-10-12-46(13-11-45)31(49)41-6-2)20-47(30)19-21-14-22(33(35,36)37)16-23(15-21)34(38,39)40/h8-9,14-16,18,20,24,26,30,43H,5-7,10-13,17,19H2,1-4H3,(H,41,49)/t24-,26+,30?/m1/s1
InChIKeyICQCFCWRVXOTFY-MJAHCGDXSA-N
XLogP5.96
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-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-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547390) is ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-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-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCNC(=O)N1CCN(C2=CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)N=C2)CC1.
What is the InChIKey of ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ICQCFCWRVXOTFY-MJAHCGDXSA-N. The full InChI is InChI=1S/C34H42F6N8O4/c1-5-24-17-26(29-27(8-9-28(44-29)51-4)48(24)32(50)52-7-3)43-30-42-18-25(45-10-12-46(13-11-45)31(49)41-6-2)20-47(30)19-21-14-22(33(35,36)37)16-23(15-21)34(38,39)40/h8-9,14-16,18,20,24,26,30,43H,5-7,10-13,17,19H2,1-4H3,(H,41,49)/t24-,26+,30?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 740.75 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(ethylcarbamoyl)piperazin-1-yl]-2H-pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).