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

C35H33F6N5O6 — CID 86610634

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(Oc3ccc(C(=O)OC)cc3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C35H33F6N5O6/c1-5-23-17-26(30-27(11-12-29(45-30)49-3)46(23)33(48)51-6-2)44-32-42-18-28(52-24-9-7-20(8-10-24)31(47)50-4)25(43-32)15-19-13-21(34(36,37)38)16-22(14-19)35(39,40)41/h7-14,16,18,23,26H,5-6,15,17H2,1-4H3,(H,42,43,44)/t23-,26+/m1/s1
InChIKeySCJKCOGJFKGBKW-BVAGGSTKSA-N
MW733.67 g/mol
LogP8.39
Rot. Bonds10

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-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-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610634) has the molecular formula C35H33F6N5O6 and a molecular weight of 733.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-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-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610634
Molecular FormulaC35H33F6N5O6
Molecular Weight733.67 g/mol
Exact Mass733.23
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(Oc3ccc(C(=O)OC)cc3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C35H33F6N5O6/c1-5-23-17-26(30-27(11-12-29(45-30)49-3)46(23)33(48)51-6-2)44-32-42-18-28(52-24-9-7-20(8-10-24)31(47)50-4)25(43-32)15-19-13-21(34(36,37)38)16-22(14-19)35(39,40)41/h7-14,16,18,23,26H,5-6,15,17H2,1-4H3,(H,42,43,44)/t23-,26+/m1/s1
InChIKeySCJKCOGJFKGBKW-BVAGGSTKSA-N
XLogP8.39
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.67
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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
3-[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]propane-1-sulfonic acid
CID 86610649
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
(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
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 86610681
ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684994
ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87547313
3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 87546846
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 86611901
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611911
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
CID 86610665

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610634) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-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(Oc3ccc(C(=O)OC)cc3)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-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is SCJKCOGJFKGBKW-BVAGGSTKSA-N. The full InChI is InChI=1S/C35H33F6N5O6/c1-5-23-17-26(30-27(11-12-29(45-30)49-3)46(23)33(48)51-6-2)44-32-42-18-28(52-24-9-7-20(8-10-24)31(47)50-4)25(43-32)15-19-13-21(34(36,37)38)16-22(14-19)35(39,40)41/h7-14,16,18,23,26H,5-6,15,17H2,1-4H3,(H,42,43,44)/t23-,26+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-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-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 733.67 g/mol, XLogP of 8.39, 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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxycarbonylphenoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).