(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H24FN5O2 — CID 56915724

IUPAC(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C17H24FN5O2/c18-12-10-20-16(21-14(12)22-7-1-2-8-22)23-9-4-13-17(11-23,15(24)25)5-3-6-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyPMEAXSKMLQXPAK-DYVFJYSZSA-N
MW349.41 g/mol
LogP1.25
Rot. Bonds3

About (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56915724) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56915724
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C17H24FN5O2/c18-12-10-20-16(21-14(12)22-7-1-2-8-22)23-9-4-13-17(11-23,15(24)25)5-3-6-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyPMEAXSKMLQXPAK-DYVFJYSZSA-N
XLogP1.25
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72912945
(4aS*,8aR*)-6-(4-amino-2-pyrimidinyl)-1-(carboxymethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56902241
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 168452670
(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
CID 172591537
methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate
CID 172592406
(4aS*,8aR*)-6-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56885920
8-[4-(Dimethylamino)-5-fluoro-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72853950
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72872904
8-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72889206
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid
CID 72915601
6-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 76423766

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56915724) is (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCCC3)n1)C2.
What is the InChIKey of (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is PMEAXSKMLQXPAK-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24FN5O2/c18-12-10-20-16(21-14(12)22-7-1-2-8-22)23-9-4-13-17(11-23,15(24)25)5-3-6-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56915724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).