[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile

C37H40F3N5O2 — CID 159979248

About [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile

[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile (PubChem CID 159979248) has the molecular formula C37H40F3N5O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile
• PubChem CID: 159979248
• Molecular Formula: C37H40F3N5O2
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.31
• IUPAC Name: [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile
• SMILES: N#CC1(c2ccccn2)CC=CC1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccn2)CC[C@@H](NC2CCOCC2)C1
• InChI: InChI=1S/C26H30F3N3O2.C11H10N2/c27-26(28,29)20-5-4-18-7-12-32(17-19(18)15-20)24(33)25(23-3-1-2-11-30-23)10-6-22(16-25)31-21-8-13-34-14-9-21;12-9-11(6-2-3-7-11)10-5-1-4-8-13-10/h1-5,11,15,21-22,31H,6-10,12-14,16-17H2;1-5,8H,6-7H2/t22-,25+;/m1./s1
• InChIKey: OFNXMZVDQYNQEE-RXTBOWBCSA-N
• XLogP: 6.44
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile?

The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile (CID 159979248) is [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile.

What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile?

The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile is N#CC1(c2ccccn2)CC=CC1.O=C(N1CCc2ccc(C(F)(F)F)cc2C1)[C@@]1(c2ccccn2)CC[C@@H](NC2CCOCC2)C1.

What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile?

The InChIKey is OFNXMZVDQYNQEE-RXTBOWBCSA-N. The full InChI is InChI=1S/C26H30F3N3O2.C11H10N2/c27-26(28,29)20-5-4-18-7-12-32(17-19(18)15-20)24(33)25(23-3-1-2-11-30-23)10-6-22(16-25)31-21-8-13-34-14-9-21;12-9-11(6-2-3-7-11)10-5-1-4-8-13-10/h1-5,11,15,21-22,31H,6-10,12-14,16-17H2;1-5,8H,6-7H2/t22-,25+;/m1./s1.

What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile?

[(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile has a molecular weight of 643.75 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-(oxan-4-ylamino)-1-pyridin-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;1-pyridin-2-ylcyclopent-3-ene-1-carbonitrile is sourced from PubChem (CID 159979248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).