[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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

C23H29F4N3O2 — CID 71498186

IUPAC[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOC[C@@H]1F)C2
InChIInChI=1S/C23H29F4N3O2/c24-18-13-32-7-4-20(18)29-17-9-15-2-1-5-22(15,10-17)21(31)30-6-3-19-14(12-30)8-16(11-28-19)23(25,26)27/h8,11,15,17-18,20,29H,1-7,9-10,12-13H2/t15-,17-,18+,20?,22-/m1/s1
InChIKeyPMXMROKVEXWSSK-AIEOKADQSA-N
MW455.50 g/mol
LogP3.65
Rot. Bonds3

About [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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

[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 (PubChem CID 71498186) has the molecular formula C23H29F4N3O2 and a molecular weight of 455.50 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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.

Molecular Properties

Compound Name[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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
PubChem CID71498186
Molecular FormulaC23H29F4N3O2
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Name[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOC[C@@H]1F)C2
InChIInChI=1S/C23H29F4N3O2/c24-18-13-32-7-4-20(18)29-17-9-15-2-1-5-22(15,10-17)21(31)30-6-3-19-14(12-30)8-16(11-28-19)23(25,26)27/h8,11,15,17-18,20,29H,1-7,9-10,12-13H2/t15-,17-,18+,20?,22-/m1/s1
InChIKeyPMXMROKVEXWSSK-AIEOKADQSA-N
XLogP3.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 with MolForge

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Related Compounds

[(2R,3aR,6aR)-2-[[(3R,4R)-3-hydroxyoxan-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 71226319
[(2R,3aR,6aR)-2-[[(3S,4R)-3-(difluoromethyl)oxan-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 71226029
[(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
[(1S,3R)-1-cyclobutyl-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 11744538
[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 71498001
[(3aR,6aR)-2-[[(2R,4S)-2-pyridin-2-yloxan-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 71498248
[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71227820
[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 71226540
[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
[(2R,3aS,5R,6aS)-2-hydroxy-5-[(3-methoxyoxan-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 71517574
[(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
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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?
The IUPAC name of [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 71498186) is [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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.
What is the SMILES notation for [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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?
The canonical SMILES for [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOC[C@@H]1F)C2.
What is the InChIKey of [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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?
The InChIKey is PMXMROKVEXWSSK-AIEOKADQSA-N. The full InChI is InChI=1S/C23H29F4N3O2/c24-18-13-32-7-4-20(18)29-17-9-15-2-1-5-22(15,10-17)21(31)30-6-3-19-14(12-30)8-16(11-28-19)23(25,26)27/h8,11,15,17-18,20,29H,1-7,9-10,12-13H2/t15-,17-,18+,20?,22-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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?
[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 has a molecular weight of 455.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 is sourced from PubChem (CID 71498186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).