3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid

C30H31F6N5O5 — CID 16725629

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H31F6N5O5/c1-4-20-14-22(26-23(7-8-24(40-26)45-3)41(20)28(44)46-5-2)39-27-37-15-17(6-9-25(42)43)21(38-27)12-16-10-18(29(31,32)33)13-19(11-16)30(34,35)36/h7-8,10-11,13,15,20,22H,4-6,9,12,14H2,1-3H3,(H,42,43)(H,37,38,39)/t20-,22+/m1/s1
InChIKeyGLOGJSWPJOXLIU-IRLDBZIGSA-N
MW655.60 g/mol
LogP6.82
Rot. Bonds10

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid (PubChem CID 16725629) has the molecular formula C30H31F6N5O5 and a molecular weight of 655.60 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
PubChem CID16725629
Molecular FormulaC30H31F6N5O5
Molecular Weight655.60 g/mol
Exact Mass655.22
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H31F6N5O5/c1-4-20-14-22(26-23(7-8-24(40-26)45-3)41(20)28(44)46-5-2)39-27-37-15-17(6-9-25(42)43)21(38-27)12-16-10-18(29(31,32)33)13-19(11-16)30(34,35)36/h7-8,10-11,13,15,20,22H,4-6,9,12,14H2,1-3H3,(H,42,43)(H,37,38,39)/t20-,22+/m1/s1
InChIKeyGLOGJSWPJOXLIU-IRLDBZIGSA-N
XLogP6.82
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid (CID 16725629) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
The InChIKey is GLOGJSWPJOXLIU-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H31F6N5O5/c1-4-20-14-22(26-23(7-8-24(40-26)45-3)41(20)28(44)46-5-2)39-27-37-15-17(6-9-25(42)43)21(38-27)12-16-10-18(29(31,32)33)13-19(11-16)30(34,35)36/h7-8,10-11,13,15,20,22H,4-6,9,12,14H2,1-3H3,(H,42,43)(H,37,38,39)/t20-,22+/m1/s1.
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid has a molecular weight of 655.60 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 16725629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).