[(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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

C27H29F4N3O2 — CID 71226478

IUPAC[(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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]1CCOc3c(F)cccc31)C2
InChIInChI=1S/C27H29F4N3O2/c28-21-5-1-4-20-23(7-10-36-24(20)21)33-19-12-17-3-2-8-26(17,13-19)25(35)34-9-6-22-16(15-34)11-18(14-32-22)27(29,30)31/h1,4-5,11,14,17,19,23,33H,2-3,6-10,12-13,15H2/t17-,19-,23+,26-/m1/s1
InChIKeySIIFVQDRNUOGQV-KWQNWTKRSA-N
MW503.54 g/mol
LogP5.19
Rot. Bonds3

About [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 71226478) has the molecular formula C27H29F4N3O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 CID71226478
Molecular FormulaC27H29F4N3O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name[(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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]1CCOc3c(F)cccc31)C2
InChIInChI=1S/C27H29F4N3O2/c28-21-5-1-4-20-23(7-10-36-24(20)21)33-19-12-17-3-2-8-26(17,13-19)25(35)34-9-6-22-16(15-34)11-18(14-32-22)27(29,30)31/h1,4-5,11,14,17,19,23,33H,2-3,6-10,12-13,15H2/t17-,19-,23+,26-/m1/s1
InChIKeySIIFVQDRNUOGQV-KWQNWTKRSA-N
XLogP5.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 71226478) is [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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]1CCOc3c(F)cccc31)C2.
What is the InChIKey of [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 SIIFVQDRNUOGQV-KWQNWTKRSA-N. The full InChI is InChI=1S/C27H29F4N3O2/c28-21-5-1-4-20-23(7-10-36-24(20)21)33-19-12-17-3-2-8-26(17,13-19)25(35)34-9-6-22-16(15-34)11-18(14-32-22)27(29,30)31/h1,4-5,11,14,17,19,23,33H,2-3,6-10,12-13,15H2/t17-,19-,23+,26-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 503.54 g/mol, XLogP of 5.19, 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-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-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 71226478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).