[(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

C24H30F5N3O2 — CID 71226029

IUPAC[(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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N[C@@H]1CCOC[C@H]1C(F)F)C2
InChIInChI=1S/C24H30F5N3O2/c25-21(26)18-13-34-7-4-20(18)31-17-9-15-2-1-5-23(15,10-17)22(33)32-6-3-19-14(12-32)8-16(11-30-19)24(27,28)29/h8,11,15,17-18,20-21,31H,1-7,9-10,12-13H2/t15-,17-,18-,20-,23-/m1/s1
InChIKeyNXEKTKDTCAGRSX-IAFYPDMOSA-N
MW487.51 g/mol
LogP4.19
Rot. Bonds4

About [(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

[(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 (PubChem CID 71226029) has the molecular formula C24H30F5N3O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71226029
Molecular FormulaC24H30F5N3O2
Molecular Weight487.51 g/mol
Exact Mass487.23
IUPAC Name[(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
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N[C@@H]1CCOC[C@H]1C(F)F)C2
InChIInChI=1S/C24H30F5N3O2/c25-21(26)18-13-34-7-4-20(18)31-17-9-15-2-1-5-23(15,10-17)22(33)32-6-3-19-14(12-32)8-16(11-30-19)24(27,28)29/h8,11,15,17-18,20-21,31H,1-7,9-10,12-13H2/t15-,17-,18-,20-,23-/m1/s1
InChIKeyNXEKTKDTCAGRSX-IAFYPDMOSA-N
XLogP4.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](N[C@@H]1CCOC[C@H]1C(F)F)C2.
What is the InChIKey of [(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?
The InChIKey is NXEKTKDTCAGRSX-IAFYPDMOSA-N. The full InChI is InChI=1S/C24H30F5N3O2/c25-21(26)18-13-34-7-4-20(18)31-17-9-15-2-1-5-23(15,10-17)22(33)32-6-3-19-14(12-32)8-16(11-30-19)24(27,28)29/h8,11,15,17-18,20-21,31H,1-7,9-10,12-13H2/t15-,17-,18-,20-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.51 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71226029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).