(2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide

C28H21F5N6O2 — CID 162687293

About (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide

(2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (PubChem CID 162687293) has the molecular formula C28H21F5N6O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• PubChem CID: 162687293
• Molecular Formula: C28H21F5N6O2
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.16
• IUPAC Name: (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• SMILES: O=C(Nc1cc(-c2[nH]c3c(OCC(F)F)ncnc3c2-c2ccccn2)ccn1)[C@@H](CC(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C28H21F5N6O2/c29-17-6-4-15(5-7-17)18(12-20(30)31)27(40)38-22-11-16(8-10-35-22)24-23(19-3-1-2-9-34-19)25-26(39-24)28(37-14-36-25)41-13-21(32)33/h1-11,14,18,20-21,39H,12-13H2,(H,35,38,40)/t18-/m0/s1
• InChIKey: HQMKZJLJBDXPIZ-SFHVURJKSA-N
• XLogP: 6.24
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The IUPAC name of (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (CID 162687293) is (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

What is the SMILES notation for (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The canonical SMILES for (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is O=C(Nc1cc(-c2[nH]c3c(OCC(F)F)ncnc3c2-c2ccccn2)ccn1)[C@@H](CC(F)F)c1ccc(F)cc1.

What is the InChIKey of (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The InChIKey is HQMKZJLJBDXPIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21F5N6O2/c29-17-6-4-15(5-7-17)18(12-20(30)31)27(40)38-22-11-16(8-10-35-22)24-23(19-3-1-2-9-34-19)25-26(39-24)28(37-14-36-25)41-13-21(32)33/h1-11,14,18,20-21,39H,12-13H2,(H,35,38,40)/t18-/m0/s1.

What are the key properties of (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

(2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide has a molecular weight of 568.51 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162687293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).