2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H38FN9O4S — CID 147501269

About 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 147501269) has the molecular formula C23H38FN9O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 147501269
• Molecular Formula: C23H38FN9O4S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N#CC1(C2CNC3C(C(=O)NC4CNCC(F)C4N4CCN(S(=O)(=O)C5COC5)CC4)C(N)NN3C2)CC1
• InChI: InChI=1S/C23H38FN9O4S/c24-16-8-27-9-17(19(16)31-3-5-32(6-4-31)38(35,36)15-11-37-12-15)29-22(34)18-20(26)30-33-10-14(7-28-21(18)33)23(13-25)1-2-23/h14-21,27-28,30H,1-12,26H2,(H,29,34)
• InChIKey: UXMDLWVNOCNTGR-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 168.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 147501269) is 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CC1(C2CNC3C(C(=O)NC4CNCC(F)C4N4CCN(S(=O)(=O)C5COC5)CC4)C(N)NN3C2)CC1.

What is the InChIKey of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UXMDLWVNOCNTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN9O4S/c24-16-8-27-9-17(19(16)31-3-5-32(6-4-31)38(35,36)15-11-37-12-15)29-22(34)18-20(26)30-33-10-14(7-28-21(18)33)23(13-25)1-2-23/h14-21,27-28,30H,1-12,26H2,(H,29,34).

What are the key properties of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of -3.30, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-ylsulfonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 147501269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).