7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C29H21F3N8 — CID 59177931

About 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177931) has the molecular formula C29H21F3N8 and a molecular weight of 538.54 g/mol. Its IUPAC name is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 59177931
• Molecular Formula: C29H21F3N8
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.18
• IUPAC Name: 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: Fc1cc(N2C[C@H]3C[C@@H]2CN3)cc(F)c1-c1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(-c3ccncc3)nn12
• InChI: InChI=1S/C29H21F3N8/c30-21-2-1-19(20-13-36-37-28(20)21)25-27(15-3-6-33-7-4-15)38-40-24(5-8-34-29(25)40)26-22(31)10-17(11-23(26)32)39-14-16-9-18(39)12-35-16/h1-8,10-11,13,16,18,35H,9,12,14H2,(H,36,37)/t16-,18-/m1/s1
• InChIKey: KVJLBQVGMYRSOT-SJLPKXTDSA-N
• XLogP: 4.97
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177931) is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is Fc1cc(N2C[C@H]3C[C@@H]2CN3)cc(F)c1-c1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(-c3ccncc3)nn12.

What is the InChIKey of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is KVJLBQVGMYRSOT-SJLPKXTDSA-N. The full InChI is InChI=1S/C29H21F3N8/c30-21-2-1-19(20-13-36-37-28(20)21)25-27(15-3-6-33-7-4-15)38-40-24(5-8-34-29(25)40)26-22(31)10-17(11-23(26)32)39-14-16-9-18(39)12-35-16/h1-8,10-11,13,16,18,35H,9,12,14H2,(H,36,37)/t16-,18-/m1/s1.

What are the key properties of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 538.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).