3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

C27H22FN5O — CID 45137790

About 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 45137790) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
• PubChem CID: 45137790
• Molecular Formula: C27H22FN5O
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.18
• IUPAC Name: 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3cccc(F)c3C#N)c2)nc1
• InChI: InChI=1S/C27H22FN5O/c1-16-7-8-26(32-13-16)20-9-19(23-5-4-6-25(28)24(23)12-29)10-21(11-20)27(34)33-17(2)22-14-30-18(3)31-15-22/h4-11,13-15,17H,1-3H3,(H,33,34)/t17-/m1/s1
• InChIKey: RFRIOYTVCOLVRJ-QGZVFWFLSA-N
• XLogP: 5.32
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 45137790) is 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

What is the SMILES notation for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The canonical SMILES for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3cccc(F)c3C#N)c2)nc1.

What is the InChIKey of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The InChIKey is RFRIOYTVCOLVRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-16-7-8-26(32-13-16)20-9-19(23-5-4-6-25(28)24(23)12-29)10-21(11-20)27(34)33-17(2)22-14-30-18(3)31-15-22/h4-11,13-15,17H,1-3H3,(H,33,34)/t17-/m1/s1.

What are the key properties of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 451.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 45137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).