4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

C58H49N9O3 — CID 158626579

About 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 158626579) has the molecular formula C58H49N9O3 and a molecular weight of 920.09 g/mol. Its IUPAC name is 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
• PubChem CID: 158626579
• Molecular Formula: C58H49N9O3
• Molecular Weight: 920.09 g/mol
• Exact Mass: 919.40
• IUPAC Name: 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
• SMILES: NC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12.O=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12
• InChI: InChI=1S/C29H25N5O.C29H24N4O2/c30-28(35)26-12-11-25(23-3-1-2-4-24(23)26)27-15-32-34-17-20(14-31-29(27)34)19-6-9-21(10-7-19)33-16-18-5-8-22(33)13-18;34-29(35)26-12-11-25(23-3-1-2-4-24(23)26)27-15-31-33-17-20(14-30-28(27)33)19-6-9-21(10-7-19)32-16-18-5-8-22(32)13-18/h1-4,6-7,9-12,14-15,17-18,22H,5,8,13,16H2,(H2,30,35);1-4,6-7,9-12,14-15,17-18,22H,5,8,13,16H2,(H,34,35)/t2*18-,22+/m00/s1
• InChIKey: HYQYQYUTEOLKMA-AIBNTACBSA-N
• XLogP: 11.21
• TPSA: 147.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.09
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 158626579) is 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?

The canonical SMILES for 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is NC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12.O=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5C[C@H]6CC[C@@H]5C6)cc4)cnc23)c2ccccc12.

What is the InChIKey of 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?

The InChIKey is HYQYQYUTEOLKMA-AIBNTACBSA-N. The full InChI is InChI=1S/C29H25N5O.C29H24N4O2/c30-28(35)26-12-11-25(23-3-1-2-4-24(23)26)27-15-32-34-17-20(14-31-29(27)34)19-6-9-21(10-7-19)33-16-18-5-8-22(33)13-18;34-29(35)26-12-11-25(23-3-1-2-4-24(23)26)27-15-31-33-17-20(14-30-28(27)33)19-6-9-21(10-7-19)32-16-18-5-8-22(32)13-18/h1-4,6-7,9-12,14-15,17-18,22H,5,8,13,16H2,(H2,30,35);1-4,6-7,9-12,14-15,17-18,22H,5,8,13,16H2,(H,34,35)/t2*18-,22+/m00/s1.

What are the key properties of 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?

4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 920.09 g/mol, XLogP of 11.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide;4-[6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 158626579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).