N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C24H20F3N5O5 — CID 90683784

About N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90683784) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 90683784
• Molecular Formula: C24H20F3N5O5
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1
• InChI: InChI=1S/C24H20F3N5O5/c25-24(26,27)37-18-3-1-2-14(4-18)5-21(35)31-16-6-15(7-28-8-16)22(36)20-10-32(17(11-33)12-34)23-19(20)9-29-13-30-23/h1-4,6-10,13,17,33-34H,5,11-12H2,(H,31,35)
• InChIKey: BVMFTTQJGLOESK-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 139.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 90683784) is N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1.

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

The InChIKey is BVMFTTQJGLOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c25-24(26,27)37-18-3-1-2-14(4-18)5-21(35)31-16-6-15(7-28-8-16)22(36)20-10-32(17(11-33)12-34)23-19(20)9-29-13-30-23/h1-4,6-10,13,17,33-34H,5,11-12H2,(H,31,35).

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

N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 515.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(1,3-dihydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90683784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).