N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide

C23H28BrFN6OS — CID 174055634

About N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide

N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide (PubChem CID 174055634) has the molecular formula C23H28BrFN6OS and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 174055634
• Molecular Formula: C23H28BrFN6OS
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.12
• IUPAC Name: N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3NS(=O)C(C)(C)C)c2c(F)cnn2c1Br
• InChI: InChI=1S/C23H28BrFN6OS/c1-14-20(24)31-18(16(25)13-27-31)21(28-14)30-10-7-23(8-11-30)12-17-15(6-5-9-26-17)19(23)29-33(32)22(2,3)4/h5-6,9,13,19,29H,7-8,10-12H2,1-4H3/t19-,33?/m1/s1
• InChIKey: FHYKKESAIUSABZ-SZFQZUEASA-N
• XLogP: 4.27
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide (CID 174055634) is N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide is Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3NS(=O)C(C)(C)C)c2c(F)cnn2c1Br.

What is the InChIKey of N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is FHYKKESAIUSABZ-SZFQZUEASA-N. The full InChI is InChI=1S/C23H28BrFN6OS/c1-14-20(24)31-18(16(25)13-27-31)21(28-14)30-10-7-23(8-11-30)12-17-15(6-5-9-26-17)19(23)29-33(32)22(2,3)4/h5-6,9,13,19,29H,7-8,10-12H2,1-4H3/t19-,33?/m1/s1.

What are the key properties of N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide?

N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 535.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-1'-(7-bromo-3-fluoro-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 174055634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).