N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F4N5O4 — CID 121361641

About N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361641) has the molecular formula C23H23F4N5O4 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121361641
• Molecular Formula: C23H23F4N5O4
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COCC(NC(=O)c1cnn2ccc(N3C4CCC3COC4)nc12)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C23H23F4N5O4/c1-34-12-18(13-2-5-19(17(24)8-13)36-23(25,26)27)29-22(33)16-9-28-31-7-6-20(30-21(16)31)32-14-3-4-15(32)11-35-10-14/h2,5-9,14-15,18H,3-4,10-12H2,1H3,(H,29,33)
• InChIKey: NBRNDNLIRPXCKI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361641) is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COCC(NC(=O)c1cnn2ccc(N3C4CCC3COC4)nc12)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NBRNDNLIRPXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O4/c1-34-12-18(13-2-5-19(17(24)8-13)36-23(25,26)27)29-22(33)16-9-28-31-7-6-20(30-21(16)31)32-14-3-4-15(32)11-35-10-14/h2,5-9,14-15,18H,3-4,10-12H2,1H3,(H,29,33).

What are the key properties of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 509.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).