3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H44F2N12O5 — CID 176735339

About 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176735339) has the molecular formula C47H44F2N12O5 and a molecular weight of 894.94 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176735339
• Molecular Formula: C47H44F2N12O5
• Molecular Weight: 894.94 g/mol
• Exact Mass: 894.35
• IUPAC Name: 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c4c3CCC4)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)CCN1C(=O)c1cc2nc(C3CCOCC3)cnc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
• InChI: InChI=1S/C47H44F2N12O5/c1-24-21-47(24,44-53-45(63)66-55-44)59-38(20-33-41(59)50-23-34(52-33)26-13-18-65-19-14-26)43(62)56-15-12-32-39(25(56)2)42(61(54-32)35-9-8-31(48)28-4-3-5-29(28)35)58-17-16-57(46(58)64)37-11-10-36-30(40(37)49)22-51-60(36)27-6-7-27/h8-11,16-17,20,22-27H,3-7,12-15,18-19,21H2,1-2H3,(H,53,55,63)/t24-,25-,47-/m0/s1
• InChIKey: CRMNGBWXFAZJJF-RGEYTYRHSA-N
• XLogP: 6.12
• TPSA: 181.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.94
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735339) is 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is C[C@H]1c2c(nn(-c3ccc(F)c4c3CCC4)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)CCN1C(=O)c1cc2nc(C3CCOCC3)cnc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C.

What is the InChIKey of 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is CRMNGBWXFAZJJF-RGEYTYRHSA-N. The full InChI is InChI=1S/C47H44F2N12O5/c1-24-21-47(24,44-53-45(63)66-55-44)59-38(20-33-41(59)50-23-34(52-33)26-13-18-65-19-14-26)43(62)56-15-12-32-39(25(56)2)42(61(54-32)35-9-8-31(48)28-4-3-5-29(28)35)58-17-16-57(46(58)64)37-11-10-36-30(40(37)49)22-51-60(36)27-6-7-27/h8-11,16-17,20,22-27H,3-7,12-15,18-19,21H2,1-2H3,(H,53,55,63)/t24-,25-,47-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 894.94 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[6-[(4S)-3-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(oxan-4-yl)pyrrolo[2,3-b]pyrazin-5-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176735339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).