N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C31H31F3N6O3 — CID 58587769

About N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 58587769) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
• PubChem CID: 58587769
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(OCCN3CCC[C@H]3CO)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
• InChI: InChI=1S/C31H31F3N6O3/c1-20-6-7-21(14-28(20)39-29-26(5-2-9-36-29)27-8-10-35-19-37-27)30(42)38-23-15-22(31(32,33)34)16-25(17-23)43-13-12-40-11-3-4-24(40)18-41/h2,5-10,14-17,19,24,41H,3-4,11-13,18H2,1H3,(H,36,39)(H,38,42)/t24-/m0/s1
• InChIKey: HCSRGFDQIMAWFR-DEOSSOPVSA-N
• XLogP: 5.70
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The IUPAC name of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 58587769) is N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

What is the SMILES notation for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The canonical SMILES for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCC[C@H]3CO)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.

What is the InChIKey of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The InChIKey is HCSRGFDQIMAWFR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-20-6-7-21(14-28(20)39-29-26(5-2-9-36-29)27-8-10-35-19-37-27)30(42)38-23-15-22(31(32,33)34)16-25(17-23)43-13-12-40-11-3-4-24(40)18-41/h2,5-10,14-17,19,24,41H,3-4,11-13,18H2,1H3,(H,36,39)(H,38,42)/t24-/m0/s1.

What are the key properties of N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 592.62 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 58587769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).