ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate

C63H81F2N9O10 — CID 159535855

IUPACethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](CC(=O)c1cn(Cc2cc3c(nc2C)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C32H41FN4O5.C31H40FN5O5/c1-7-41-30(39)16-23(21-10-11-29(40-6)26(33)14-21)15-28(38)25-18-37(36-27(25)19-42-32(3,4)5)17-24-13-22-9-8-12-34-31(22)35-20(24)2;1-6-41-28(38)17-25(21-10-12-27(40-5)24(32)16-21)35-30(39)23-18-37(36-26(23)19-42-31(2,3)4)15-13-22-11-9-20-8-7-14-33-29(20)34-22/h10-11,13-14,18,23H,7-9,12,15-17,19H2,1-6H3,(H,34,35);9-12,16,18,25H,6-8,13-15,17,19H2,1-5H3,(H,33,34)(H,35,39)/t23-;25-/m00/s1
InChIKeyMDOPKUYHXSYJEO-FKKHLKTBSA-N
MW1162.39 g/mol
LogP10.53
Rot. Bonds24

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (PubChem CID 159535855) has the molecular formula C63H81F2N9O10 and a molecular weight of 1162.39 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
PubChem CID159535855
Molecular FormulaC63H81F2N9O10
Molecular Weight1162.39 g/mol
Exact Mass1161.61
IUPAC Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](CC(=O)c1cn(Cc2cc3c(nc2C)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C32H41FN4O5.C31H40FN5O5/c1-7-41-30(39)16-23(21-10-11-29(40-6)26(33)14-21)15-28(38)25-18-37(36-27(25)19-42-32(3,4)5)17-24-13-22-9-8-12-34-31(22)35-20(24)2;1-6-41-28(38)17-25(21-10-12-27(40-5)24(32)16-21)35-30(39)23-18-37(36-26(23)19-42-31(2,3)4)15-13-22-11-9-20-8-7-14-33-29(20)34-22/h10-11,13-14,18,23H,7-9,12,15-17,19H2,1-6H3,(H,34,35);9-12,16,18,25H,6-8,13-15,17,19H2,1-5H3,(H,33,34)(H,35,39)/t23-;25-/m00/s1
InChIKeyMDOPKUYHXSYJEO-FKKHLKTBSA-N
XLogP10.53
TPSA221.17 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.39
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (CID 159535855) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is CCOC(=O)C[C@H](CC(=O)c1cn(Cc2cc3c(nc2C)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is MDOPKUYHXSYJEO-FKKHLKTBSA-N. The full InChI is InChI=1S/C32H41FN4O5.C31H40FN5O5/c1-7-41-30(39)16-23(21-10-11-29(40-6)26(33)14-21)15-28(38)25-18-37(36-27(25)19-42-32(3,4)5)17-24-13-22-9-8-12-34-31(22)35-20(24)2;1-6-41-28(38)17-25(21-10-12-27(40-5)24(32)16-21)35-30(39)23-18-37(36-26(23)19-42-31(2,3)4)15-13-22-11-9-20-8-7-14-33-29(20)34-22/h10-11,13-14,18,23H,7-9,12,15-17,19H2,1-6H3,(H,34,35);9-12,16,18,25H,6-8,13-15,17,19H2,1-5H3,(H,33,34)(H,35,39)/t23-;25-/m00/s1.
What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 1162.39 g/mol, XLogP of 10.53, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazol-4-yl]-5-oxopentanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 159535855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).