ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C34H39F6N5O7S — CID 91378617

About ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 91378617) has the molecular formula C34H39F6N5O7S and a molecular weight of 775.77 g/mol. Its IUPAC name is ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 91378617
• Molecular Formula: C34H39F6N5O7S
• Molecular Weight: 775.77 g/mol
• Exact Mass: 775.25
• IUPAC Name: ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2C(c2ncc(CCCS(=O)(=O)CCC(=O)OC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)C1CC
• InChI: InChI=1S/C34H39F6N5O7S/c1-5-24-29(41)28(30-25(9-10-26(44-30)50-3)45(24)32(47)52-6-2)31-42-18-20(8-7-12-53(48,49)13-11-27(46)51-4)23(43-31)16-19-14-21(33(35,36)37)17-22(15-19)34(38,39)40/h9-10,14-15,17-18,24,28-29H,5-8,11-13,16,41H2,1-4H3
• InChIKey: ZVAXBNNWKJNBFZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 163.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.77
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 91378617) is ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2C(c2ncc(CCCS(=O)(=O)CCC(=O)OC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)C1CC.

What is the InChIKey of ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is ZVAXBNNWKJNBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F6N5O7S/c1-5-24-29(41)28(30-25(9-10-26(44-30)50-3)45(24)32(47)52-6-2)31-42-18-20(8-7-12-53(48,49)13-11-27(46)51-4)23(43-31)16-19-14-21(33(35,36)37)17-22(15-19)34(38,39)40/h9-10,14-15,17-18,24,28-29H,5-8,11-13,16,41H2,1-4H3.

What are the key properties of ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 775.77 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[3-(3-methoxy-3-oxopropyl)sulfonylpropyl]pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 91378617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).