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

C38H40F6N6O4 — CID 87548057

IUPACethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OC3CCN(Cc4ccccc4)C3)cn2)C[C@H]1CC
InChIInChI=1S/C38H40F6N6O4/c1-4-27-18-30(34-31(11-12-32(48-34)52-3)50(27)36(51)53-5-2)47-33(24-15-25(37(39,40)41)17-26(16-24)38(42,43)44)35-45-19-29(20-46-35)54-28-13-14-49(22-28)21-23-9-7-6-8-10-23/h6-12,15-17,19-20,27-28,30,33,47H,4-5,13-14,18,21-22H2,1-3H3/t27-,28?,30+,33?/m1/s1
InChIKeyPYDDTQJQKSNRGR-SSTINDFGSA-N
MW758.76 g/mol
LogP8.14
Rot. Bonds11

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

ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87548057) has the molecular formula C38H40F6N6O4 and a molecular weight of 758.76 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87548057
Molecular FormulaC38H40F6N6O4
Molecular Weight758.76 g/mol
Exact Mass758.30
IUPAC Nameethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OC3CCN(Cc4ccccc4)C3)cn2)C[C@H]1CC
InChIInChI=1S/C38H40F6N6O4/c1-4-27-18-30(34-31(11-12-32(48-34)52-3)50(27)36(51)53-5-2)47-33(24-15-25(37(39,40)41)17-26(16-24)38(42,43)44)35-45-19-29(20-46-35)54-28-13-14-49(22-28)21-23-9-7-6-8-10-23/h6-12,15-17,19-20,27-28,30,33,47H,4-5,13-14,18,21-22H2,1-3H3/t27-,28?,30+,33?/m1/s1
InChIKeyPYDDTQJQKSNRGR-SSTINDFGSA-N
XLogP8.14
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]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-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87548057) is ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OC3CCN(Cc4ccccc4)C3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is PYDDTQJQKSNRGR-SSTINDFGSA-N. The full InChI is InChI=1S/C38H40F6N6O4/c1-4-27-18-30(34-31(11-12-32(48-34)52-3)50(27)36(51)53-5-2)47-33(24-15-25(37(39,40)41)17-26(16-24)38(42,43)44)35-45-19-29(20-46-35)54-28-13-14-49(22-28)21-23-9-7-6-8-10-23/h6-12,15-17,19-20,27-28,30,33,47H,4-5,13-14,18,21-22H2,1-3H3/t27-,28?,30+,33?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 758.76 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[[5-(1-benzylpyrrolidin-3-yl)oxypyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87548057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).