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

C31H32F6N6O3 — CID 86610611

IUPACethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C3=NCCN3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C31H32F6N6O3/c1-4-22-15-23(26-24(6-7-25(42-26)45-3)43(22)29(44)46-5-2)41-28-18(13-19(16-40-28)27-38-8-9-39-27)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h6-7,11-14,16,22-23H,4-5,8-10,15H2,1-3H3,(H,38,39)(H,40,41)/t22-,23+/m1/s1
InChIKeyDQOMNRUVQGFOKP-PKTZIBPZSA-N
MW650.62 g/mol
LogP6.76
Rot. Bonds8

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

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610611) has the molecular formula C31H32F6N6O3 and a molecular weight of 650.62 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610611
Molecular FormulaC31H32F6N6O3
Molecular Weight650.62 g/mol
Exact Mass650.24
IUPAC Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C3=NCCN3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C31H32F6N6O3/c1-4-22-15-23(26-24(6-7-25(42-26)45-3)43(22)29(44)46-5-2)41-28-18(13-19(16-40-28)27-38-8-9-39-27)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h6-7,11-14,16,22-23H,4-5,8-10,15H2,1-3H3,(H,38,39)(H,40,41)/t22-,23+/m1/s1
InChIKeyDQOMNRUVQGFOKP-PKTZIBPZSA-N
XLogP6.76
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610611) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C3=NCCN3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is DQOMNRUVQGFOKP-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H32F6N6O3/c1-4-22-15-23(26-24(6-7-25(42-26)45-3)43(22)29(44)46-5-2)41-28-18(13-19(16-40-28)27-38-8-9-39-27)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h6-7,11-14,16,22-23H,4-5,8-10,15H2,1-3H3,(H,38,39)(H,40,41)/t22-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 650.62 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).