N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C29H28F3N5O4 — CID 70855730

About N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 70855730) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 70855730
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(COC1CCCCO1)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21
• InChI: InChI=1S/C29H28F3N5O4/c1-18(16-41-26-7-2-3-8-40-26)37-15-24(23-14-34-17-35-28(23)37)27(39)20-11-22(13-33-12-20)36-25(38)10-19-5-4-6-21(9-19)29(30,31)32/h4-6,9,11-15,17-18,26H,2-3,7-8,10,16H2,1H3,(H,36,38)
• InChIKey: VHKYFWMOPUWOKS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 70855730) is N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CC(COC1CCCCO1)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21.

What is the InChIKey of N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is VHKYFWMOPUWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-18(16-41-26-7-2-3-8-40-26)37-15-24(23-14-34-17-35-28(23)37)27(39)20-11-22(13-33-12-20)36-25(38)10-19-5-4-6-21(9-19)29(30,31)32/h4-6,9,11-15,17-18,26H,2-3,7-8,10,16H2,1H3,(H,36,38).

What are the key properties of N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 567.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70855730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).