(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid

C30H33F6N5O5 — CID 90990632

IUPAC(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid
SMILESCCC1(CC)C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C30H33F6N5O5/c1-5-28(6-2)15-21(25-22(41(28)27(42)43)7-8-24(40-25)45-4)39-26-37-16-23(46-10-9-44-3)20(38-26)13-17-11-18(29(31,32)33)14-19(12-17)30(34,35)36/h7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1-4H3,(H,42,43)(H,37,38,39)/t21-/m0/s1
InChIKeyIAPLSPKFKMNKBM-NRFANRHFSA-N
MW657.61 g/mol
LogP7.13
Rot. Bonds11

About (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid

(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid (PubChem CID 90990632) has the molecular formula C30H33F6N5O5 and a molecular weight of 657.61 g/mol. Its IUPAC name is (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid
PubChem CID90990632
Molecular FormulaC30H33F6N5O5
Molecular Weight657.61 g/mol
Exact Mass657.24
IUPAC Name(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid
SMILESCCC1(CC)C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C30H33F6N5O5/c1-5-28(6-2)15-21(25-22(41(28)27(42)43)7-8-24(40-25)45-4)39-26-37-16-23(46-10-9-44-3)20(38-26)13-17-11-18(29(31,32)33)14-19(12-17)30(34,35)36/h7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1-4H3,(H,42,43)(H,37,38,39)/t21-/m0/s1
InChIKeyIAPLSPKFKMNKBM-NRFANRHFSA-N
XLogP7.13
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid?
The IUPAC name of (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid (CID 90990632) is (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid is CCC1(CC)C[C@H](Nc2ncc(OCCOC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O.
What is the InChIKey of (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid?
The InChIKey is IAPLSPKFKMNKBM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33F6N5O5/c1-5-28(6-2)15-21(25-22(41(28)27(42)43)7-8-24(40-25)45-4)39-26-37-16-23(46-10-9-44-3)20(38-26)13-17-11-18(29(31,32)33)14-19(12-17)30(34,35)36/h7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1-4H3,(H,42,43)(H,37,38,39)/t21-/m0/s1.
What are the key properties of (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid?
(4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 657.61 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2,2-diethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 90990632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).