2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one

C26H32F3N5O2 — CID 123987106

IUPAC2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@H](C1CNCCC1n1ccc(=O)[nH]1)C2
InChIInChI=1S/C26H32F3N5O2/c27-26(28,29)19-11-17-15-33(8-4-21(17)31-13-19)24(36)25-6-1-2-18(25)10-16(12-25)20-14-30-7-3-22(20)34-9-5-23(35)32-34/h5,9,11,13,16,18,20,22,30H,1-4,6-8,10,12,14-15H2,(H,32,35)/t16-,18+,20?,22?,25+/m0/s1
InChIKeyKJCYABJSKRUMRN-KJQCQNFZSA-N
MW503.57 g/mol
LogP3.52
Rot. Bonds3

About 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one

2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one (PubChem CID 123987106) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one
PubChem CID123987106
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@H](C1CNCCC1n1ccc(=O)[nH]1)C2
InChIInChI=1S/C26H32F3N5O2/c27-26(28,29)19-11-17-15-33(8-4-21(17)31-13-19)24(36)25-6-1-2-18(25)10-16(12-25)20-14-30-7-3-22(20)34-9-5-23(35)32-34/h5,9,11,13,16,18,20,22,30H,1-4,6-8,10,12,14-15H2,(H,32,35)/t16-,18+,20?,22?,25+/m0/s1
InChIKeyKJCYABJSKRUMRN-KJQCQNFZSA-N
XLogP3.52
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one with MolForge

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Related Compounds

[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510548
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510604
[(2R,3aR,6aR)-2-(2,5-dimethylpyrrol-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225770
[(2R,3aR,6aR)-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71498051
[(2R,3aR,6aR)-2-[(1,1-dioxothian-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518571
[(2R,3aR,6aR)-2-(4-fluoro-4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225622
[(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226248
[(2S,3aR,6aR)-2-(2,2-dipropylazetidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71235941
2-[1-[6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]benzoic acid
CID 78041151
[2-[(2,6-diethylcyclohexyl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510523
(3S)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510536
[(2S,3aR,6aR)-2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one?
The IUPAC name of 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one (CID 123987106) is 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@H](C1CNCCC1n1ccc(=O)[nH]1)C2.
What is the InChIKey of 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one?
The InChIKey is KJCYABJSKRUMRN-KJQCQNFZSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-26(28,29)19-11-17-15-33(8-4-21(17)31-13-19)24(36)25-6-1-2-18(25)10-16(12-25)20-14-30-7-3-22(20)34-9-5-23(35)32-34/h5,9,11,13,16,18,20,22,30H,1-4,6-8,10,12,14-15H2,(H,32,35)/t16-,18+,20?,22?,25+/m0/s1.
What are the key properties of 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one?
2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one has a molecular weight of 503.57 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]piperidin-4-yl]-1H-pyrazol-5-one is sourced from PubChem (CID 123987106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).