[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone

C26H38FN7O — CID 140826044

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone (PubChem CID 140826044) has the molecular formula C26H38FN7O and a molecular weight of 483.64 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone
• PubChem CID: 140826044
• Molecular Formula: C26H38FN7O
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.31
• IUPAC Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)C3NC4CCC(F)CC4C3C)cc2nc1N1CC[C@H](N)C1
• InChI: InChI=1S/C26H38FN7O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24/h12-13,16-20,22,24,29H,3-11,14,28H2,1-2H3/t16?,17?,18-,19?,20?,22-,24?/m0/s1
• InChIKey: XNDVDJSAJVEYAZ-JFFQKANISA-N
• XLogP: 2.74
• TPSA: 91.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone (CID 140826044) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone.

What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3NC4CCC(F)CC4C3C)cc2nc1N1CC[C@H](N)C1.

What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The InChIKey is XNDVDJSAJVEYAZ-JFFQKANISA-N. The full InChI is InChI=1S/C26H38FN7O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24/h12-13,16-20,22,24,29H,3-11,14,28H2,1-2H3/t16?,17?,18-,19?,20?,22-,24?/m0/s1.

What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone has a molecular weight of 483.64 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 140826044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).