[(2R,3aS,5R,6aS)-2-fluoro-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

C24H31F4N3O3 — CID 71517241

IUPAC[(2R,3aS,5R,6aS)-2-fluoro-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
SMILESCOC1COCCC1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F4N3O3/c1-33-21-13-34-5-3-20(21)30-18-8-15-7-17(25)9-23(15,10-18)22(32)31-4-2-19-14(12-31)6-16(11-29-19)24(26,27)28/h6,11,15,17-18,20-21,30H,2-5,7-10,12-13H2,1H3/t15-,17-,18-,20?,21?,23-/m1/s1
InChIKeyHWIDFORZTMWODR-FUXHOUMXSA-N
MW485.52 g/mol
LogP3.28
Rot. Bonds4

About [(2R,3aS,5R,6aS)-2-fluoro-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

[(2R,3aS,5R,6aS)-2-fluoro-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 (PubChem CID 71517241) has the molecular formula C24H31F4N3O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is [(2R,3aS,5R,6aS)-2-fluoro-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.

Molecular Properties

Compound Name[(2R,3aS,5R,6aS)-2-fluoro-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
PubChem CID71517241
Molecular FormulaC24H31F4N3O3
Molecular Weight485.52 g/mol
Exact Mass485.23
IUPAC Name[(2R,3aS,5R,6aS)-2-fluoro-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
SMILESCOC1COCCC1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F4N3O3/c1-33-21-13-34-5-3-20(21)30-18-8-15-7-17(25)9-23(15,10-18)22(32)31-4-2-19-14(12-31)6-16(11-29-19)24(26,27)28/h6,11,15,17-18,20-21,30H,2-5,7-10,12-13H2,1H3/t15-,17-,18-,20?,21?,23-/m1/s1
InChIKeyHWIDFORZTMWODR-FUXHOUMXSA-N
XLogP3.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aS,5R,6aS)-2-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,5R,6aS)-2-fluoro-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?
The IUPAC name of [(2R,3aS,5R,6aS)-2-fluoro-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 71517241) is [(2R,3aS,5R,6aS)-2-fluoro-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.
What is the SMILES notation for [(2R,3aS,5R,6aS)-2-fluoro-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?
The canonical SMILES for [(2R,3aS,5R,6aS)-2-fluoro-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 is COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aS,5R,6aS)-2-fluoro-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?
The InChIKey is HWIDFORZTMWODR-FUXHOUMXSA-N. The full InChI is InChI=1S/C24H31F4N3O3/c1-33-21-13-34-5-3-20(21)30-18-8-15-7-17(25)9-23(15,10-18)22(32)31-4-2-19-14(12-31)6-16(11-29-19)24(26,27)28/h6,11,15,17-18,20-21,30H,2-5,7-10,12-13H2,1H3/t15-,17-,18-,20?,21?,23-/m1/s1.
What are the key properties of [(2R,3aS,5R,6aS)-2-fluoro-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?
[(2R,3aS,5R,6aS)-2-fluoro-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 has a molecular weight of 485.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,5R,6aS)-2-fluoro-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 is sourced from PubChem (CID 71517241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).