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

C27H26ClF6N5O3 — CID 86610703

IUPACethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2cc(Cl)nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C27H26ClF6N5O3/c1-4-17-12-18(24-19(6-7-23(38-24)41-3)39(17)25(40)42-5-2)35-22-13-20(28)36-21(37-22)10-14-8-15(26(29,30)31)11-16(9-14)27(32,33)34/h6-9,11,13,17-18H,4-5,10,12H2,1-3H3,(H,35,36,37)/t17-,18+/m1/s1
InChIKeyXPJYQRDRUGAVLS-MSOLQXFVSA-N
MW617.98 g/mol
LogP7.46
Rot. Bonds7

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

ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610703) has the molecular formula C27H26ClF6N5O3 and a molecular weight of 617.98 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610703
Molecular FormulaC27H26ClF6N5O3
Molecular Weight617.98 g/mol
Exact Mass617.16
IUPAC Nameethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2cc(Cl)nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C27H26ClF6N5O3/c1-4-17-12-18(24-19(6-7-23(38-24)41-3)39(17)25(40)42-5-2)35-22-13-20(28)36-21(37-22)10-14-8-15(26(29,30)31)11-16(9-14)27(32,33)34/h6-9,11,13,17-18H,4-5,10,12H2,1-3H3,(H,35,36,37)/t17-,18+/m1/s1
InChIKeyXPJYQRDRUGAVLS-MSOLQXFVSA-N
XLogP7.46
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.98
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-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-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610703) is ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-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-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2cc(Cl)nc(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-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is XPJYQRDRUGAVLS-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H26ClF6N5O3/c1-4-17-12-18(24-19(6-7-23(38-24)41-3)39(17)25(40)42-5-2)35-22-13-20(28)36-21(37-22)10-14-8-15(26(29,30)31)11-16(9-14)27(32,33)34/h6-9,11,13,17-18H,4-5,10,12H2,1-3H3,(H,35,36,37)/t17-,18+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 617.98 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).