(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C16H20F3N3O2 — CID 135089759

IUPAC(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C16H20F3N3O2/c1-21-8-3-6-15(14(23)24)7-9-22(10-12(15)21)13-5-2-4-11(20-13)16(17,18)19/h2,4-5,12H,3,6-10H2,1H3,(H,23,24)/t12-,15+/m1/s1
InChIKeyXSYHMKGGUUGFHZ-DOMZBBRYSA-N
MW343.35 g/mol
LogP2.48
Rot. Bonds2

About (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135089759) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135089759
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C16H20F3N3O2/c1-21-8-3-6-15(14(23)24)7-9-22(10-12(15)21)13-5-2-4-11(20-13)16(17,18)19/h2,4-5,12H,3,6-10H2,1H3,(H,23,24)/t12-,15+/m1/s1
InChIKeyXSYHMKGGUUGFHZ-DOMZBBRYSA-N
XLogP2.48
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135091638
(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117249
(4aS,8aS)-7-(5-chloro-6-methyl-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112931
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115160
(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135110155
(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094565
methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 72871909
2-(3-bromopiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 80672529
3-ethyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 122134758

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135089759) is (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3cccc(C(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is XSYHMKGGUUGFHZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-21-8-3-6-15(14(23)24)7-9-22(10-12(15)21)13-5-2-4-11(20-13)16(17,18)19/h2,4-5,12H,3,6-10H2,1H3,(H,23,24)/t12-,15+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135089759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).