1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C30H35FN6O3 — CID 178141876

IUPAC1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESCn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)C(C)(C)N(Cc1ccc(O[C@H]3CCCC[C@H]3F)cc1)C2
InChIInChI=1S/C30H35FN6O3/c1-30(2)27-20(18-36(30)17-19-8-11-21(12-9-19)40-24-7-5-4-6-22(24)31)10-13-23(33-27)28-32-16-26(35(28)3)37-15-14-25(38)34-29(37)39/h8-13,16,22,24H,4-7,14-15,17-18H2,1-3H3,(H,34,38,39)/t22-,24+/m1/s1
InChIKeyVLSRZAIAGHYHOY-VWNXMTODSA-N
MW546.65 g/mol
LogP4.84
Rot. Bonds6

About 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141876) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
PubChem CID178141876
Molecular FormulaC30H35FN6O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESCn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)C(C)(C)N(Cc1ccc(O[C@H]3CCCC[C@H]3F)cc1)C2
InChIInChI=1S/C30H35FN6O3/c1-30(2)27-20(18-36(30)17-19-8-11-21(12-9-19)40-24-7-5-4-6-22(24)31)10-13-23(33-27)28-32-16-26(35(28)3)37-15-14-25(38)34-29(37)39/h8-13,16,22,24H,4-7,14-15,17-18H2,1-3H3,(H,34,38,39)/t22-,24+/m1/s1
InChIKeyVLSRZAIAGHYHOY-VWNXMTODSA-N
XLogP4.84
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[2-[6-[[4-[(1R,2S)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141699
1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141843
1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178142210
1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141958
1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141224
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
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
1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178142548
1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141356
1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141530
1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141175
1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141922

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141876) is 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[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(C)(C)N(Cc1ccc(O[C@H]3CCCC[C@H]3F)cc1)C2.
What is the InChIKey of 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VLSRZAIAGHYHOY-VWNXMTODSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-30(2)27-20(18-36(30)17-19-8-11-21(12-9-19)40-24-7-5-4-6-22(24)31)10-13-23(33-27)28-32-16-26(35(28)3)37-15-14-25(38)34-29(37)39/h8-13,16,22,24H,4-7,14-15,17-18H2,1-3H3,(H,34,38,39)/t22-,24+/m1/s1.
What are the key properties of 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 546.65 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).