1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C29H25ClF2N6O4 — CID 178141885

About 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141885) has the molecular formula C29H25ClF2N6O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-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-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141885
• Molecular Formula: C29H25ClF2N6O4
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.16
• IUPAC Name: 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)[C@H](CO)N(Cc1ccc(Oc3c(F)cc(F)cc3Cl)cc1)C2
• InChI: InChI=1S/C29H25ClF2N6O4/c1-36-25(38-9-8-24(40)35-29(38)41)12-33-28(36)22-7-4-17-14-37(23(15-39)26(17)34-22)13-16-2-5-19(6-3-16)42-27-20(30)10-18(31)11-21(27)32/h2-7,10-12,23,39H,8-9,13-15H2,1H3,(H,35,40,41)/t23-/m0/s1
• InChIKey: VWAODSYPGFFKFG-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-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-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141885) is 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-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-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-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-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)[C@H](CO)N(Cc1ccc(Oc3c(F)cc(F)cc3Cl)cc1)C2.

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

The InChIKey is VWAODSYPGFFKFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25ClF2N6O4/c1-36-25(38-9-8-24(40)35-29(38)41)12-33-28(36)22-7-4-17-14-37(23(15-39)26(17)34-22)13-16-2-5-19(6-3-16)42-27-20(30)10-18(31)11-21(27)32/h2-7,10-12,23,39H,8-9,13-15H2,1H3,(H,35,40,41)/t23-/m0/s1.

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

1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 595.01 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7R)-6-[[4-(2-chloro-4,6-difluorophenoxy)phenyl]methyl]-7-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).