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

C39H41F6N7O5 — CID 87547380

IUPACethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C39H41F6N7O5/c1-4-28-20-30(34-31(11-12-32(49-34)55-3)52(28)37(54)56-5-2)48-33(25-17-26(38(40,41)42)19-27(18-25)39(43,44)45)35-46-21-29(22-47-35)50-13-15-51(16-14-50)36(53)57-23-24-9-7-6-8-10-24/h6-12,17-19,21-22,28,30,33,48H,4-5,13-16,20,23H2,1-3H3/t28-,30+,33?/m1/s1
InChIKeyBLJIABFYNHLBSC-MOKIJWGSSA-N
MW801.79 g/mol
LogP7.94
Rot. Bonds10

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

ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547380) has the molecular formula C39H41F6N7O5 and a molecular weight of 801.79 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547380
Molecular FormulaC39H41F6N7O5
Molecular Weight801.79 g/mol
Exact Mass801.31
IUPAC Nameethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C39H41F6N7O5/c1-4-28-20-30(34-31(11-12-32(49-34)55-3)52(28)37(54)56-5-2)48-33(25-17-26(38(40,41)42)19-27(18-25)39(43,44)45)35-46-21-29(22-47-35)50-13-15-51(16-14-50)36(53)57-23-24-9-7-6-8-10-24/h6-12,17-19,21-22,28,30,33,48H,4-5,13-16,20,23H2,1-3H3/t28-,30+,33?/m1/s1
InChIKeyBLJIABFYNHLBSC-MOKIJWGSSA-N
XLogP7.94
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]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-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547380) is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is BLJIABFYNHLBSC-MOKIJWGSSA-N. The full InChI is InChI=1S/C39H41F6N7O5/c1-4-28-20-30(34-31(11-12-32(49-34)55-3)52(28)37(54)56-5-2)48-33(25-17-26(38(40,41)42)19-27(18-25)39(43,44)45)35-46-21-29(22-47-35)50-13-15-51(16-14-50)36(53)57-23-24-9-7-6-8-10-24/h6-12,17-19,21-22,28,30,33,48H,4-5,13-16,20,23H2,1-3H3/t28-,30+,33?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 801.79 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrimidin-2-yl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87547380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).