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

C28H27BrF6N4O3 — CID 58808434

IUPACethyl (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
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C28H27BrF6N4O3/c1-4-20-13-22(25-21(7-9-24(37-25)41-3)39(20)26(40)42-5-2)38(23-8-6-19(29)14-36-23)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-12,14,20,22H,4-5,13,15H2,1-3H3/t20-,22+/m1/s1
InChIKeyGFBMZWQPVQDBNB-IRLDBZIGSA-N
MW661.44 g/mol
LogP8.18
Rot. Bonds7

About 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

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 (PubChem CID 58808434) has the molecular formula C28H27BrF6N4O3 and a molecular weight of 661.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID58808434
Molecular FormulaC28H27BrF6N4O3
Molecular Weight661.44 g/mol
Exact Mass660.12
IUPAC Nameethyl (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
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C28H27BrF6N4O3/c1-4-20-13-22(25-21(7-9-24(37-25)41-3)39(20)26(40)42-5-2)38(23-8-6-19(29)14-36-23)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-12,14,20,22H,4-5,13,15H2,1-3H3/t20-,22+/m1/s1
InChIKeyGFBMZWQPVQDBNB-IRLDBZIGSA-N
XLogP8.18
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.44
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 88924723
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid
CID 58808432
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 101437911
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(4-methoxy-4-oxobutanoyl)-methylamino]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808464
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808449
3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 11549248
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
CID 11714603
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 58808451
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808465
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 58808419
ethyl (2R)-4-[(3,5-dibromophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Br)cn2)C[C@H]1CC.
What is the InChIKey of 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?
The InChIKey is GFBMZWQPVQDBNB-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H27BrF6N4O3/c1-4-20-13-22(25-21(7-9-24(37-25)41-3)39(20)26(40)42-5-2)38(23-8-6-19(29)14-36-23)15-16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-12,14,20,22H,4-5,13,15H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 661.44 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58808434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).