[(2R,3aR,6aR)-2-(thian-4-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C23H30F3N3OS — CID 71518570

IUPAC[(2R,3aR,6aR)-2-(thian-4-ylamino)-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](NC1CCSCC1)C2
InChIInChI=1S/C23H30F3N3OS/c24-23(25,26)17-10-15-14-29(7-3-20(15)27-13-17)21(30)22-6-1-2-16(22)11-19(12-22)28-18-4-8-31-9-5-18/h10,13,16,18-19,28H,1-9,11-12,14H2/t16-,19-,22-/m1/s1
InChIKeyVWLZQNDSOPKEAR-ZWDAVXSWSA-N
MW453.57 g/mol
LogP4.42
Rot. Bonds3

About [(2R,3aR,6aR)-2-(thian-4-ylamino)-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-(thian-4-ylamino)-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 71518570) has the molecular formula C23H30F3N3OS and a molecular weight of 453.57 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-(thian-4-ylamino)-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-(thian-4-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71518570
Molecular FormulaC23H30F3N3OS
Molecular Weight453.57 g/mol
Exact Mass453.21
IUPAC Name[(2R,3aR,6aR)-2-(thian-4-ylamino)-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](NC1CCSCC1)C2
InChIInChI=1S/C23H30F3N3OS/c24-23(25,26)17-10-15-14-29(7-3-20(15)27-13-17)21(30)22-6-1-2-16(22)11-19(12-22)28-18-4-8-31-9-5-18/h10,13,16,18-19,28H,1-9,11-12,14H2/t16-,19-,22-/m1/s1
InChIKeyVWLZQNDSOPKEAR-ZWDAVXSWSA-N
XLogP4.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,6aR)-2-(thian-4-ylamino)-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-(thian-4-ylamino)-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-(thian-4-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71518570) is [(2R,3aR,6aR)-2-(thian-4-ylamino)-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-(thian-4-ylamino)-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-(thian-4-ylamino)-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](NC1CCSCC1)C2.
What is the InChIKey of [(2R,3aR,6aR)-2-(thian-4-ylamino)-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 VWLZQNDSOPKEAR-ZWDAVXSWSA-N. The full InChI is InChI=1S/C23H30F3N3OS/c24-23(25,26)17-10-15-14-29(7-3-20(15)27-13-17)21(30)22-6-1-2-16(22)11-19(12-22)28-18-4-8-31-9-5-18/h10,13,16,18-19,28H,1-9,11-12,14H2/t16-,19-,22-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-(thian-4-ylamino)-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-(thian-4-ylamino)-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 453.57 g/mol, XLogP of 4.42, 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-(thian-4-ylamino)-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 71518570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).