acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C29H38F3N5O — CID 142957085

About acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 142957085) has the molecular formula C29H38F3N5O and a molecular weight of 529.65 g/mol. Its IUPAC name is acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 142957085
• Molecular Formula: C29H38F3N5O
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.30
• IUPAC Name: acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: C#C.CCC.O=C([C@H]1CCC(N2CCC(c3ncccn3)CC2)C1)N1CCc2ncc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C24H28F3N5O.C3H8.C2H2/c25-24(26,27)19-12-18-15-32(11-6-21(18)30-14-19)23(33)17-2-3-20(13-17)31-9-4-16(5-10-31)22-28-7-1-8-29-22;1-3-2;1-2/h1,7-8,12,14,16-17,20H,2-6,9-11,13,15H2;3H2,1-2H3;1-2H/t17-,20?;;/m0../s1
• InChIKey: PJIYYHYEKVDISD-QLVCCHKBSA-N
• XLogP: 5.49
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 142957085) is acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is C#C.CCC.O=C([C@H]1CCC(N2CCC(c3ncccn3)CC2)C1)N1CCc2ncc(C(F)(F)F)cc2C1.

What is the InChIKey of acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is PJIYYHYEKVDISD-QLVCCHKBSA-N. The full InChI is InChI=1S/C24H28F3N5O.C3H8.C2H2/c25-24(26,27)19-12-18-15-32(11-6-21(18)30-14-19)23(33)17-2-3-20(13-17)31-9-4-16(5-10-31)22-28-7-1-8-29-22;1-3-2;1-2/h1,7-8,12,14,16-17,20H,2-6,9-11,13,15H2;3H2,1-2H3;1-2H/t17-,20?;;/m0../s1.

What are the key properties of acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 529.65 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;propane;[(1S)-3-(4-pyrimidin-2-ylpiperidin-1-yl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 142957085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).