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

C34H32BrF6N5O4 — CID 86610705

IUPACethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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(Br)c(OCc3ccccc3)n2)C[C@H]1CC
InChIInChI=1S/C34H32BrF6N5O4/c1-4-23-16-25(29-26(11-12-27(44-29)48-3)46(23)32(47)49-5-2)43-28(20-13-21(33(36,37)38)15-22(14-20)34(39,40)41)30-42-17-24(35)31(45-30)50-18-19-9-7-6-8-10-19/h6-15,17,23,25,28,43H,4-5,16,18H2,1-3H3/t23-,25+,28?/m1/s1
InChIKeySXDGSRWGEQQCRX-WBUDJUEKSA-N
MW768.55 g/mol
LogP8.82
Rot. Bonds10

About ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610705) has the molecular formula C34H32BrF6N5O4 and a molecular weight of 768.55 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610705
Molecular FormulaC34H32BrF6N5O4
Molecular Weight768.55 g/mol
Exact Mass767.15
IUPAC Nameethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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(Br)c(OCc3ccccc3)n2)C[C@H]1CC
InChIInChI=1S/C34H32BrF6N5O4/c1-4-23-16-25(29-26(11-12-27(44-29)48-3)46(23)32(47)49-5-2)43-28(20-13-21(33(36,37)38)15-22(14-20)34(39,40)41)30-42-17-24(35)31(45-30)50-18-19-9-7-6-8-10-19/h6-15,17,23,25,28,43H,4-5,16,18H2,1-3H3/t23-,25+,28?/m1/s1
InChIKeySXDGSRWGEQQCRX-WBUDJUEKSA-N
XLogP8.82
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.55
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Related Compounds

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
ethyl (2R,4S)-4-[[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 68718040
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 88924723
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid
CID 87547051
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 90816367
ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 68716612
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808450
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808434
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 86610622
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 88938122
ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87891132
3-[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-5-methyl-2H-pyrimidin-4-yl]propanoic acid
CID 87545944

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610705) is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-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(Br)c(OCc3ccccc3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is SXDGSRWGEQQCRX-WBUDJUEKSA-N. The full InChI is InChI=1S/C34H32BrF6N5O4/c1-4-23-16-25(29-26(11-12-27(44-29)48-3)46(23)32(47)49-5-2)43-28(20-13-21(33(36,37)38)15-22(14-20)34(39,40)41)30-42-17-24(35)31(45-30)50-18-19-9-7-6-8-10-19/h6-15,17,23,25,28,43H,4-5,16,18H2,1-3H3/t23-,25+,28?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-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-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 768.55 g/mol, XLogP of 8.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(5-bromo-4-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).