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

C25H29F4N7O2 — CID 70691703

IUPACpropan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H29F4N7O2/c1-6-19-12-21(22-20(8-7-15(4)30-22)36(19)24(37)38-14(2)3)35(23-31-33-34(5)32-23)13-16-9-17(25(27,28)29)11-18(26)10-16/h7-11,14,19,21H,6,12-13H2,1-5H3/t19-,21+/m1/s1
InChIKeyLWBHEAVCBGZUCU-CTNGQTDRSA-N
MW535.55 g/mol
LogP5.35
Rot. Bonds6

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

propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70691703) has the molecular formula C25H29F4N7O2 and a molecular weight of 535.55 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70691703
Molecular FormulaC25H29F4N7O2
Molecular Weight535.55 g/mol
Exact Mass535.23
IUPAC Namepropan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H29F4N7O2/c1-6-19-12-21(22-20(8-7-15(4)30-22)36(19)24(37)38-14(2)3)35(23-31-33-34(5)32-23)13-16-9-17(25(27,28)29)11-18(26)10-16/h7-11,14,19,21H,6,12-13H2,1-5H3/t19-,21+/m1/s1
InChIKeyLWBHEAVCBGZUCU-CTNGQTDRSA-N
XLogP5.35
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70691703) is propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is LWBHEAVCBGZUCU-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H29F4N7O2/c1-6-19-12-21(22-20(8-7-15(4)30-22)36(19)24(37)38-14(2)3)35(23-31-33-34(5)32-23)13-16-9-17(25(27,28)29)11-18(26)10-16/h7-11,14,19,21H,6,12-13H2,1-5H3/t19-,21+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-2-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70691703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).