[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H21ClF3N5O — CID 159697011

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 159697011) has the molecular formula C24H21ClF3N5O and a molecular weight of 487.91 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• PubChem CID: 159697011
• Molecular Formula: C24H21ClF3N5O
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.14
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• SMILES: Cc1ccnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c1-c1ncccn1
• InChI: InChI=1S/C24H21ClF3N5O/c1-13-5-8-29-21(20(13)22-30-6-2-7-31-22)23(34)33-16-3-4-19(33)14(9-16)10-18-17(25)11-15(12-32-18)24(26,27)28/h2,5-8,11-12,14,16,19H,3-4,9-10H2,1H3
• InChIKey: MXDFRPMAHSGRFD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.91
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 159697011) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c1-c1ncccn1.

What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The InChIKey is MXDFRPMAHSGRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c1-13-5-8-29-21(20(13)22-30-6-2-7-31-22)23(34)33-16-3-4-19(33)14(9-16)10-18-17(25)11-15(12-32-18)24(26,27)28/h2,5-8,11-12,14,16,19H,3-4,9-10H2,1H3.

What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 487.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 159697011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).