(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C14H19FN4O2 — CID 135098039

IUPAC(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H19FN4O2/c1-18-5-2-3-14(12(20)21)4-6-19(9-11(14)18)13-16-7-10(15)8-17-13/h7-8,11H,2-6,9H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyLKVLEXHFUJFYOH-RISCZKNCSA-N
MW294.33 g/mol
LogP0.99
Rot. Bonds2

About (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135098039) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135098039
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H19FN4O2/c1-18-5-2-3-14(12(20)21)4-6-19(9-11(14)18)13-16-7-10(15)8-17-13/h7-8,11H,2-6,9H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyLKVLEXHFUJFYOH-RISCZKNCSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoro-2-pyrimidinyl)-2-methyl-4-piperidinecarboxylic acid
CID 106742541
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
3-[(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72905804
(3R)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711347
(3S)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711348
(3S)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 95731987
(3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 95731988
(3S)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120951
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135098039) is (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)cn3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is LKVLEXHFUJFYOH-RISCZKNCSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-18-5-2-3-14(12(20)21)4-6-19(9-11(14)18)13-16-7-10(15)8-17-13/h7-8,11H,2-6,9H2,1H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-fluoropyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135098039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).