propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C27H31F6N7O3 — CID 70687515

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-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(OC)c(C)cc2N1C(=O)OC(C)C
InChIInChI=1S/C27H31F6N7O3/c1-7-19-12-20(22-21(8-15(4)23(34-22)42-6)40(19)25(41)43-14(2)3)39(24-35-37-38(5)36-24)13-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h8-11,14,19-20H,7,12-13H2,1-6H3/t19-,20+/m1/s1
InChIKeyHPFUFOAMYIZMAH-UXHICEINSA-N
MW615.58 g/mol
LogP6.24
Rot. Bonds7

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70687515) has the molecular formula C27H31F6N7O3 and a molecular weight of 615.58 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-methoxy-7-methyl-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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70687515
Molecular FormulaC27H31F6N7O3
Molecular Weight615.58 g/mol
Exact Mass615.24
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-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(OC)c(C)cc2N1C(=O)OC(C)C
InChIInChI=1S/C27H31F6N7O3/c1-7-19-12-20(22-21(8-15(4)23(34-22)42-6)40(19)25(41)43-14(2)3)39(24-35-37-38(5)36-24)13-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h8-11,14,19-20H,7,12-13H2,1-6H3/t19-,20+/m1/s1
InChIKeyHPFUFOAMYIZMAH-UXHICEINSA-N
XLogP6.24
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxy-7-methyl-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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70687515) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-7-methyl-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-methoxy-7-methyl-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-methoxy-7-methyl-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(OC)c(C)cc2N1C(=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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is HPFUFOAMYIZMAH-UXHICEINSA-N. The full InChI is InChI=1S/C27H31F6N7O3/c1-7-19-12-20(22-21(8-15(4)23(34-22)42-6)40(19)25(41)43-14(2)3)39(24-35-37-38(5)36-24)13-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h8-11,14,19-20H,7,12-13H2,1-6H3/t19-,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-methoxy-7-methyl-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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 615.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 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-methoxy-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70687515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).