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

C26H30F6N8O2 — CID 70683269

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-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(NC)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C26H30F6N8O2/c1-6-18-12-20(22-19(7-8-21(33-4)34-22)40(18)24(41)42-14(2)3)39(23-35-37-38(5)36-23)13-15-9-16(25(27,28)29)11-17(10-15)26(30,31)32/h7-11,14,18,20H,6,12-13H2,1-5H3,(H,33,34)/t18-,20+/m1/s1
InChIKeyNUBPGICVZAHRTE-QUCCMNQESA-N
MW600.57 g/mol
LogP5.97
Rot. Bonds7

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70683269) has the molecular formula C26H30F6N8O2 and a molecular weight of 600.57 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70683269
Molecular FormulaC26H30F6N8O2
Molecular Weight600.57 g/mol
Exact Mass600.24
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-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(NC)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C26H30F6N8O2/c1-6-18-12-20(22-19(7-8-21(33-4)34-22)40(18)24(41)42-14(2)3)39(23-35-37-38(5)36-23)13-15-9-16(25(27,28)29)11-17(10-15)26(30,31)32/h7-11,14,18,20H,6,12-13H2,1-5H3,(H,33,34)/t18-,20+/m1/s1
InChIKeyNUBPGICVZAHRTE-QUCCMNQESA-N
XLogP5.97
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 55.97
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)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70683269) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-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(NC)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is NUBPGICVZAHRTE-QUCCMNQESA-N. The full InChI is InChI=1S/C26H30F6N8O2/c1-6-18-12-20(22-19(7-8-21(33-4)34-22)40(18)24(41)42-14(2)3)39(23-35-37-38(5)36-23)13-15-9-16(25(27,28)29)11-17(10-15)26(30,31)32/h7-11,14,18,20H,6,12-13H2,1-5H3,(H,33,34)/t18-,20+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 600.57 g/mol, XLogP of 5.97, 7 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)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70683269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).