4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide

C26H20F4N6O2 — CID 69373766

About 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide

4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide (PubChem CID 69373766) has the molecular formula C26H20F4N6O2 and a molecular weight of 524.48 g/mol. Its IUPAC name is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
• PubChem CID: 69373766
• Molecular Formula: C26H20F4N6O2
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide
• SMILES: N#Cc1ccc([C@H](c2cnc(OCC(F)(F)F)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
• InChI: InChI=1S/C26H20F4N6O2/c27-22-9-17(11-32)3-6-21(22)24(37)35-20-7-8-36(14-20)23(18-4-1-16(10-31)2-5-18)19-12-33-25(34-13-19)38-15-26(28,29)30/h1-6,9,12-13,20,23H,7-8,14-15H2,(H,35,37)/t20?,23-/m1/s1
• InChIKey: IDNABELHIXREQS-GWQXNCQPSA-N
• XLogP: 3.89
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?

The IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide (CID 69373766) is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide is N#Cc1ccc([C@H](c2cnc(OCC(F)(F)F)nc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1.

What is the InChIKey of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?

The InChIKey is IDNABELHIXREQS-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H20F4N6O2/c27-22-9-17(11-32)3-6-21(22)24(37)35-20-7-8-36(14-20)23(18-4-1-16(10-31)2-5-18)19-12-33-25(34-13-19)38-15-26(28,29)30/h1-6,9,12-13,20,23H,7-8,14-15H2,(H,35,37)/t20?,23-/m1/s1.

What are the key properties of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide?

4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide has a molecular weight of 524.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 69373766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).