[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C24H33F3N4O5S — CID 72946014

IUPAC[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H33F3N4O5S/c1-35-21-13-36-6-4-20(21)29-18-8-17-12-31(37(2,33)34)14-23(17,9-18)22(32)30-5-3-19-15(11-30)7-16(10-28-19)24(25,26)27/h7,10,17-18,20-21,29H,3-6,8-9,11-14H2,1-2H3/t17-,18+,20?,21?,23-/m0/s1
InChIKeyLPUWPDBVFLULHF-BLWUDHNPSA-N
MW546.61 g/mol
LogP1.42
Rot. Bonds5

About [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 72946014) has the molecular formula C24H33F3N4O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID72946014
Molecular FormulaC24H33F3N4O5S
Molecular Weight546.61 g/mol
Exact Mass546.21
IUPAC Name[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H33F3N4O5S/c1-35-21-13-36-6-4-20(21)29-18-8-17-12-31(37(2,33)34)14-23(17,9-18)22(32)30-5-3-19-15(11-30)7-16(10-28-19)24(25,26)27/h7,10,17-18,20-21,29H,3-6,8-9,11-14H2,1-2H3/t17-,18+,20?,21?,23-/m0/s1
InChIKeyLPUWPDBVFLULHF-BLWUDHNPSA-N
XLogP1.42
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-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 [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 72946014) is [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1N[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is LPUWPDBVFLULHF-BLWUDHNPSA-N. The full InChI is InChI=1S/C24H33F3N4O5S/c1-35-21-13-36-6-4-20(21)29-18-8-17-12-31(37(2,33)34)14-23(17,9-18)22(32)30-5-3-19-15(11-30)7-16(10-28-19)24(25,26)27/h7,10,17-18,20-21,29H,3-6,8-9,11-14H2,1-2H3/t17-,18+,20?,21?,23-/m0/s1.
What are the key properties of [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 546.61 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 72946014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).