1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C28H25ClFN7O3 — CID 178141782

About 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141782) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141782
• Molecular Formula: C28H25ClFN7O3
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: C[C@H]1c2nc(-c3ncc(N4CCC(=O)NC4=O)n3C)ccc2CN1Cc1ccc(Oc2c(F)cccc2Cl)nc1
• InChI: InChI=1S/C28H25ClFN7O3/c1-16-25-18(7-8-21(33-25)27-32-13-24(35(27)2)37-11-10-22(38)34-28(37)39)15-36(16)14-17-6-9-23(31-12-17)40-26-19(29)4-3-5-20(26)30/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,34,38,39)/t16-/m0/s1
• InChIKey: CWPBYPXKHZGWRT-INIZCTEOSA-N
• XLogP: 4.99
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141782) is 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is C[C@H]1c2nc(-c3ncc(N4CCC(=O)NC4=O)n3C)ccc2CN1Cc1ccc(Oc2c(F)cccc2Cl)nc1.

What is the InChIKey of 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is CWPBYPXKHZGWRT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-16-25-18(7-8-21(33-25)27-32-13-24(35(27)2)37-11-10-22(38)34-28(37)39)15-36(16)14-17-6-9-23(31-12-17)40-26-19(29)4-3-5-20(26)30/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,34,38,39)/t16-/m0/s1.

What are the key properties of 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 562.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7S)-6-[[6-(2-chloro-6-fluorophenoxy)-3-pyridinyl]methyl]-7-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).