(7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C21H17F4N5O3 — CID 118694232

About (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

(7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 118694232) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 118694232
• Molecular Formula: C21H17F4N5O3
• Molecular Weight: 463.39 g/mol
• Exact Mass: 463.13
• IUPAC Name: (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: COc1cc(N2C[C@H](C)n3ncc(C(=O)Nc4cncc(F)c4)c3C2=O)ccc1C(F)(F)F
• InChI: InChI=1S/C21H17F4N5O3/c1-11-10-29(14-3-4-16(21(23,24)25)17(6-14)33-2)20(32)18-15(9-27-30(11)18)19(31)28-13-5-12(22)7-26-8-13/h3-9,11H,10H2,1-2H3,(H,28,31)/t11-/m0/s1
• InChIKey: AEQLBHMJDSWILW-NSHDSACASA-N
• XLogP: 3.92
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 118694232) is (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is COc1cc(N2C[C@H](C)n3ncc(C(=O)Nc4cncc(F)c4)c3C2=O)ccc1C(F)(F)F.

What is the InChIKey of (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is AEQLBHMJDSWILW-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F4N5O3/c1-11-10-29(14-3-4-16(21(23,24)25)17(6-14)33-2)20(32)18-15(9-27-30(11)18)19(31)28-13-5-12(22)7-26-8-13/h3-9,11H,10H2,1-2H3,(H,28,31)/t11-/m0/s1.

What are the key properties of (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

(7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(5-fluoro-3-pyridinyl)-5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 118694232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).