3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C32H35F6N5O7 — CID 87546156

IUPAC3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C32H35F6N5O7/c1-5-20-14-22(26-23(6-7-25(42-26)48-4)43(20)29(47)50-16-30(2,3)27(45)46)41-28-39-15-24(49-9-8-44)21(40-28)12-17-10-18(31(33,34)35)13-19(11-17)32(36,37)38/h6-7,10-11,13,15,20,22,44H,5,8-9,12,14,16H2,1-4H3,(H,45,46)(H,39,40,41)/t20-,22+/m1/s1
InChIKeyXTWAFZHHJWAHDK-IRLDBZIGSA-N
MW715.65 g/mol
LogP6.27
Rot. Bonds12

About 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 87546156) has the molecular formula C32H35F6N5O7 and a molecular weight of 715.65 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID87546156
Molecular FormulaC32H35F6N5O7
Molecular Weight715.65 g/mol
Exact Mass715.24
IUPAC Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C32H35F6N5O7/c1-5-20-14-22(26-23(6-7-25(42-26)48-4)43(20)29(47)50-16-30(2,3)27(45)46)41-28-39-15-24(49-9-8-44)21(40-28)12-17-10-18(31(33,34)35)13-19(11-17)32(36,37)38/h6-7,10-11,13,15,20,22,44H,5,8-9,12,14,16H2,1-4H3,(H,45,46)(H,39,40,41)/t20-,22+/m1/s1
InChIKeyXTWAFZHHJWAHDK-IRLDBZIGSA-N
XLogP6.27
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.65
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 87546156) is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is XTWAFZHHJWAHDK-IRLDBZIGSA-N. The full InChI is InChI=1S/C32H35F6N5O7/c1-5-20-14-22(26-23(6-7-25(42-26)48-4)43(20)29(47)50-16-30(2,3)27(45)46)41-28-39-15-24(49-9-8-44)21(40-28)12-17-10-18(31(33,34)35)13-19(11-17)32(36,37)38/h6-7,10-11,13,15,20,22,44H,5,8-9,12,14,16H2,1-4H3,(H,45,46)(H,39,40,41)/t20-,22+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 715.65 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 87546156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).