(9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C24H31F3N6O4 — CID 133071367

About (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 133071367) has the molecular formula C24H31F3N6O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

• Compound Name: (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
• PubChem CID: 133071367
• Molecular Formula: C24H31F3N6O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.24
• IUPAC Name: (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
• SMILES: Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)cc2n1
• InChI: InChI=1S/C24H31F3N6O4/c1-15-13-18(24(25,26)27)33-19(29-15)14-17(31-33)21(35)32-9-6-23(7-10-32)5-3-4-11-37-12-8-28-20(34)16(2)30-22(23)36/h13-14,16H,3-12H2,1-2H3,(H,28,34)(H,30,36)/t16-/m0/s1
• InChIKey: KVROKEBNANAKLX-INIZCTEOSA-N
• XLogP: 2.10
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?

The IUPAC name of (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 133071367) is (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

What is the SMILES notation for (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?

The canonical SMILES for (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)cc2n1.

What is the InChIKey of (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?

The InChIKey is KVROKEBNANAKLX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31F3N6O4/c1-15-13-18(24(25,26)27)33-19(29-15)14-17(31-33)21(35)32-9-6-23(7-10-32)5-3-4-11-37-12-8-28-20(34)16(2)30-22(23)36/h13-14,16H,3-12H2,1-2H3,(H,28,34)(H,30,36)/t16-/m0/s1.

What are the key properties of (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?

(9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 524.54 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 133071367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).