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

C29H22F2N8 — CID 59177962

About 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177962) has the molecular formula C29H22F2N8 and a molecular weight of 520.55 g/mol. Its IUPAC name is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 59177962
• Molecular Formula: C29H22F2N8
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.19
• IUPAC Name: 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(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(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
• InChI: InChI=1S/C29H22F2N8/c30-22-11-18(38-15-17-10-19(38)13-34-17)12-23(31)27(22)25-6-9-33-29-26(20-2-1-3-24-21(20)14-35-36-24)28(37-39(25)29)16-4-7-32-8-5-16/h1-9,11-12,14,17,19,34H,10,13,15H2,(H,35,36)/t17-,19-/m1/s1
• InChIKey: XTCUWLUGYBKVJP-IEBWSBKVSA-N
• XLogP: 4.83
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.83
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-(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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177962) is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(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-(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-(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(-c3cccc4[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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is XTCUWLUGYBKVJP-IEBWSBKVSA-N. The full InChI is InChI=1S/C29H22F2N8/c30-22-11-18(38-15-17-10-19(38)13-34-17)12-23(31)27(22)25-6-9-33-29-26(20-2-1-3-24-21(20)14-35-36-24)28(37-39(25)29)16-4-7-32-8-5-16/h1-9,11-12,14,17,19,34H,10,13,15H2,(H,35,36)/t17-,19-/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-(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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 520.55 g/mol, XLogP of 4.83, 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-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).