2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one

C20H16F6N4O — CID 178121155

About 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one

2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one (PubChem CID 178121155) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one
• PubChem CID: 178121155
• Molecular Formula: C20H16F6N4O
• Molecular Weight: 442.36 g/mol
• Exact Mass: 442.12
• IUPAC Name: 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one
• SMILES: C#CCn1c([C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)nccc1=O
• InChI: InChI=1S/C20H16F6N4O/c1-2-7-29-16(31)5-6-27-18(29)17-11-3-4-13(8-11)30(17)15-10-12(19(21,22)23)9-14(28-15)20(24,25)26/h1,5-6,9-11,13,17H,3-4,7-8H2/t11-,13+,17-/m0/s1
• InChIKey: IOKWWBIXVAYGAO-PPHDSNJXSA-N
• XLogP: 4.04
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.36
LogP ≤ 5	4.04
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 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one?

The IUPAC name of 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one (CID 178121155) is 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one.

What is the SMILES notation for 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one?

The canonical SMILES for 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one is C#CCn1c([C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)nccc1=O.

What is the InChIKey of 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one?

The InChIKey is IOKWWBIXVAYGAO-PPHDSNJXSA-N. The full InChI is InChI=1S/C20H16F6N4O/c1-2-7-29-16(31)5-6-27-18(29)17-11-3-4-13(8-11)30(17)15-10-12(19(21,22)23)9-14(28-15)20(24,25)26/h1,5-6,9-11,13,17H,3-4,7-8H2/t11-,13+,17-/m0/s1.

What are the key properties of 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one?

2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 442.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 178121155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).