2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C35H47FN8O2 — CID 130280150

About 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280150) has the molecular formula C35H47FN8O2 and a molecular weight of 630.81 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 130280150
• Molecular Formula: C35H47FN8O2
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.38
• IUPAC Name: 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cc(F)cnc2c1C(=O)NC1C(c2ccc(C(=O)N3CCN4CCC3CC4)cc2)CCNC12CCCCCCCCC2
• InChI: InChI=1S/C35H47FN8O2/c36-26-22-38-32-29(31(37)41-44(32)23-26)33(45)40-30-28(12-17-39-35(30)15-6-4-2-1-3-5-7-16-35)24-8-10-25(11-9-24)34(46)43-21-20-42-18-13-27(43)14-19-42/h8-11,22-23,27-28,30,39H,1-7,12-21H2,(H2,37,41)(H,40,45)
• InChIKey: LMABHHLGOMAHSO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 120.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280150) is 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)NC1C(c2ccc(C(=O)N3CCN4CCC3CC4)cc2)CCNC12CCCCCCCCC2.

What is the InChIKey of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LMABHHLGOMAHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN8O2/c36-26-22-38-32-29(31(37)41-44(32)23-26)33(45)40-30-28(12-17-39-35(30)15-6-4-2-1-3-5-7-16-35)24-8-10-25(11-9-24)34(46)43-21-20-42-18-13-27(43)14-19-42/h8-11,22-23,27-28,30,39H,1-7,12-21H2,(H2,37,41)(H,40,45).

What are the key properties of 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 630.81 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)phenyl]-1-azaspiro[5.9]pentadecan-5-yl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130280150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).