7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C53H52FN15O4 — CID 156652228

About 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 156652228) has the molecular formula C53H52FN15O4 and a molecular weight of 982.10 g/mol. Its IUPAC name is 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 156652228
• Molecular Formula: C53H52FN15O4
• Molecular Weight: 982.10 g/mol
• Exact Mass: 981.43
• IUPAC Name: 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: Cc1ccn2c(-c3ncc(Nc4ccc(N5C[C@@H](C(C)(C)O)OCC5Cn5ccc6c(-c7ncc(Nc8cccc(N9CCC%10CNCC%109)n8)c8c7CNC8=O)ccnc65)cn4)c4c3CNC4=O)cnc2c1F
• InChI: InChI=1S/C53H52FN15O4/c1-28-10-15-68-39(24-60-50(68)46(28)54)48-35-20-62-52(71)45(35)36(22-59-48)63-41-8-7-30(18-57-41)69-26-40(53(2,3)72)73-27-31(69)25-66-14-12-33-32(9-13-56-49(33)66)47-34-19-61-51(70)44(34)37(21-58-47)64-42-5-4-6-43(65-42)67-16-11-29-17-55-23-38(29)67/h4-10,12-15,18,21-22,24,29,31,38,40,55,72H,11,16-17,19-20,23,25-27H2,1-3H3,(H,57,63)(H,61,70)(H,62,71)(H,64,65)/t29?,31?,38?,40-/m0/s1
• InChIKey: LNMOHOZZLHUWQU-ZJSNZVFBSA-N
• XLogP: 5.86
• TPSA: 216.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	982.10
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 156652228) is 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is Cc1ccn2c(-c3ncc(Nc4ccc(N5C[C@@H](C(C)(C)O)OCC5Cn5ccc6c(-c7ncc(Nc8cccc(N9CCC%10CNCC%109)n8)c8c7CNC8=O)ccnc65)cn4)c4c3CNC4=O)cnc2c1F.

What is the InChIKey of 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is LNMOHOZZLHUWQU-ZJSNZVFBSA-N. The full InChI is InChI=1S/C53H52FN15O4/c1-28-10-15-68-39(24-60-50(68)46(28)54)48-35-20-62-52(71)45(35)36(22-59-48)63-41-8-7-30(18-57-41)69-26-40(53(2,3)72)73-27-31(69)25-66-14-12-33-32(9-13-56-49(33)66)47-34-19-61-51(70)44(34)37(21-58-47)64-42-5-4-6-43(65-42)67-16-11-29-17-55-23-38(29)67/h4-10,12-15,18,21-22,24,29,31,38,40,55,72H,11,16-17,19-20,23,25-27H2,1-3H3,(H,57,63)(H,61,70)(H,62,71)(H,64,65)/t29?,31?,38?,40-/m0/s1.

What are the key properties of 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 982.10 g/mol, XLogP of 5.86, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-pyridinyl]amino]-4-[1-[[(6S)-4-[6-[[4-(8-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-3-pyridinyl]-6-(2-hydroxypropan-2-yl)morpholin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 156652228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).