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

C25H28F6N8O2 — CID 70687507

IUPACpropan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H28F6N8O2/c1-5-17-11-19(21-18(6-7-20(32)33-21)39(17)23(40)41-13(2)3)38(22-34-36-37(4)35-22)12-14-8-15(24(26,27)28)10-16(9-14)25(29,30)31/h6-10,13,17,19H,5,11-12H2,1-4H3,(H2,32,33)/t17-,19+/m1/s1
InChIKeyKJMOWFWASBWDCC-MJGOQNOKSA-N
MW586.54 g/mol
LogP5.51
Rot. Bonds6

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

propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70687507) has the molecular formula C25H28F6N8O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70687507
Molecular FormulaC25H28F6N8O2
Molecular Weight586.54 g/mol
Exact Mass586.22
IUPAC Namepropan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H28F6N8O2/c1-5-17-11-19(21-18(6-7-20(32)33-21)39(17)23(40)41-13(2)3)38(22-34-36-37(4)35-22)12-14-8-15(24(26,27)28)10-16(9-14)25(29,30)31/h6-10,13,17,19H,5,11-12H2,1-4H3,(H2,32,33)/t17-,19+/m1/s1
InChIKeyKJMOWFWASBWDCC-MJGOQNOKSA-N
XLogP5.51
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70687507) is propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is KJMOWFWASBWDCC-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H28F6N8O2/c1-5-17-11-19(21-18(6-7-20(32)33-21)39(17)23(40)41-13(2)3)38(22-34-36-37(4)35-22)12-14-8-15(24(26,27)28)10-16(9-14)25(29,30)31/h6-10,13,17,19H,5,11-12H2,1-4H3,(H2,32,33)/t17-,19+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 586.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70687507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).