4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide

C27H26N6O2 — CID 69372047

About 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide

4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide (PubChem CID 69372047) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 69372047
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
• SMILES: CC(C)Oc1ncc([C@@H](c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3)C2)cn1
• InChI: InChI=1S/C27H26N6O2/c1-18(2)35-27-30-15-23(16-31-27)25(21-7-3-19(13-28)4-8-21)33-12-11-24(17-33)32-26(34)22-9-5-20(14-29)6-10-22/h3-10,15-16,18,24-25H,11-12,17H2,1-2H3,(H,32,34)/t24?,25-/m1/s1
• InChIKey: JIMVSUIVUSBBLK-WUBHUQEYSA-N
• XLogP: 3.60
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.60
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-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide (CID 69372047) is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide is CC(C)Oc1ncc([C@@H](c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3)C2)cn1.

What is the InChIKey of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide?

The InChIKey is JIMVSUIVUSBBLK-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-18(2)35-27-30-15-23(16-31-27)25(21-7-3-19(13-28)4-8-21)33-12-11-24(17-33)32-26(34)22-9-5-20(14-29)6-10-22/h3-10,15-16,18,24-25H,11-12,17H2,1-2H3,(H,32,34)/t24?,25-/m1/s1.

What are the key properties of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide?

4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 466.55 g/mol, XLogP of 3.60, 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-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 69372047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).