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]pyrimidine-5-carboxylic acid

C28H27F6N5O5 — CID 86610553

IUPAC4-[[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]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C28H27F6N5O5/c1-4-17-12-20(23-21(6-7-22(38-23)43-3)39(17)26(42)44-5-2)37-25-35-13-18(24(40)41)19(36-25)10-14-8-15(27(29,30)31)11-16(9-14)28(32,33)34/h6-9,11,13,17,20H,4-5,10,12H2,1-3H3,(H,40,41)(H,35,36,37)/t17-,20+/m1/s1
InChIKeyZPVJHRHNMNXCPW-XLIONFOSSA-N
MW627.54 g/mol
LogP6.51
Rot. Bonds8

About 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]pyrimidine-5-carboxylic acid

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]pyrimidine-5-carboxylic acid (PubChem CID 86610553) has the molecular formula C28H27F6N5O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is 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]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[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]pyrimidine-5-carboxylic acid
PubChem CID86610553
Molecular FormulaC28H27F6N5O5
Molecular Weight627.54 g/mol
Exact Mass627.19
IUPAC Name4-[[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]pyrimidine-5-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C28H27F6N5O5/c1-4-17-12-20(23-21(6-7-22(38-23)43-3)39(17)26(42)44-5-2)37-25-35-13-18(24(40)41)19(36-25)10-14-8-15(27(29,30)31)11-16(9-14)28(32,33)34/h6-9,11,13,17,20H,4-5,10,12H2,1-3H3,(H,40,41)(H,35,36,37)/t17-,20+/m1/s1
InChIKeyZPVJHRHNMNXCPW-XLIONFOSSA-N
XLogP6.51
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyrimidine-5-carboxylic acid?
The IUPAC name of 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]pyrimidine-5-carboxylic acid (CID 86610553) is 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]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 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]pyrimidine-5-carboxylic acid?
The canonical SMILES for 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]pyrimidine-5-carboxylic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 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]pyrimidine-5-carboxylic acid?
The InChIKey is ZPVJHRHNMNXCPW-XLIONFOSSA-N. The full InChI is InChI=1S/C28H27F6N5O5/c1-4-17-12-20(23-21(6-7-22(38-23)43-3)39(17)26(42)44-5-2)37-25-35-13-18(24(40)41)19(36-25)10-14-8-15(27(29,30)31)11-16(9-14)28(32,33)34/h6-9,11,13,17,20H,4-5,10,12H2,1-3H3,(H,40,41)(H,35,36,37)/t17-,20+/m1/s1.
What are the key properties of 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]pyrimidine-5-carboxylic acid?
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]pyrimidine-5-carboxylic acid has a molecular weight of 627.54 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 86610553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).