(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C31H26F6N6O5 — CID 142756267

IUPAC(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(-c3cncc(C(=O)O)c3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C31H26F6N6O5/c1-3-20-11-23(26-24(43(20)29(46)47)4-5-25(42-26)48-2)41-28-39-14-21(16-9-17(27(44)45)13-38-12-16)22(40-28)8-15-6-18(30(32,33)34)10-19(7-15)31(35,36)37/h4-7,9-10,12-14,20,23H,3,8,11H2,1-2H3,(H,44,45)(H,46,47)(H,39,40,41)/t20-,23+/m1/s1
InChIKeyAAYMTICRLQOFNP-OFNKIYASSA-N
MW676.57 g/mol
LogP7.09
Rot. Bonds8

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

(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 142756267) has the molecular formula C31H26F6N6O5 and a molecular weight of 676.57 g/mol. Its IUPAC name is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
PubChem CID142756267
Molecular FormulaC31H26F6N6O5
Molecular Weight676.57 g/mol
Exact Mass676.19
IUPAC Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(-c3cncc(C(=O)O)c3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C31H26F6N6O5/c1-3-20-11-23(26-24(43(20)29(46)47)4-5-25(42-26)48-2)41-28-39-14-21(16-9-17(27(44)45)13-38-12-16)22(40-28)8-15-6-18(30(32,33)34)10-19(7-15)31(35,36)37/h4-7,9-10,12-14,20,23H,3,8,11H2,1-2H3,(H,44,45)(H,46,47)(H,39,40,41)/t20-,23+/m1/s1
InChIKeyAAYMTICRLQOFNP-OFNKIYASSA-N
XLogP7.09
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bay-885
CID 134128280
3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253
2-methoxy-5-[4-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155533050
3-({3-(Aminocarbonyl)-7-[2,4-bis(methyloxy)-5-pyrimidinyl]-4-quinolinyl}amino)-5-(1,2-dimethylpropyl)benzoic acid
CID 56962355
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065
[5-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 89517226
1-[4-[3-[6-(6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 145961404
1-[4-[3-[6-[6-Methoxy-5-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 155542898
[3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 135185993
US20230399327, Example 13
CID 163272405
(3-Morpholin-4-ylpiperidin-1-yl)-[4-[[4-[6-(trifluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 127025207
[2-Amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 154701643

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 142756267) is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is CC[C@@H]1C[C@H](Nc2ncc(-c3cncc(C(=O)O)c3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O.
What is the InChIKey of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The InChIKey is AAYMTICRLQOFNP-OFNKIYASSA-N. The full InChI is InChI=1S/C31H26F6N6O5/c1-3-20-11-23(26-24(43(20)29(46)47)4-5-25(42-26)48-2)41-28-39-14-21(16-9-17(27(44)45)13-38-12-16)22(40-28)8-15-6-18(30(32,33)34)10-19(7-15)31(35,36)37/h4-7,9-10,12-14,20,23H,3,8,11H2,1-2H3,(H,44,45)(H,46,47)(H,39,40,41)/t20-,23+/m1/s1.
What are the key properties of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 676.57 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 142756267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).