5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione

C20H18F3N3O2 — CID 172610211

IUPAC5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione
SMILESC[C@@H](/N=C1\NC(=O)c2cc(=O)n(C3CCC3)cc21)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F3N3O2/c1-10(12-6-3-7-13(17(12)21)18(22)23)24-19-15-9-26(11-4-2-5-11)16(27)8-14(15)20(28)25-19/h3,6-11,18H,2,4-5H2,1H3,(H,24,25,28)/t10-/m1/s1
InChIKeyVBQUWHMBFHGCMZ-SNVBAGLBSA-N
MW389.38 g/mol
LogP3.90
Rot. Bonds4

About 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione

5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione (PubChem CID 172610211) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione.

Molecular Properties

Compound Name5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione
PubChem CID172610211
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione
SMILESC[C@@H](/N=C1\NC(=O)c2cc(=O)n(C3CCC3)cc21)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F3N3O2/c1-10(12-6-3-7-13(17(12)21)18(22)23)24-19-15-9-26(11-4-2-5-11)16(27)8-14(15)20(28)25-19/h3,6-11,18H,2,4-5H2,1H3,(H,24,25,28)/t10-/m1/s1
InChIKeyVBQUWHMBFHGCMZ-SNVBAGLBSA-N
XLogP3.90
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187
5-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-4-methyl-1,3,5,11-tetrazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,7,9-tetraen-9-yl]-1-methylpyridin-2-one
CID 176632922
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223742
6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-4,4,12-trimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632969
5-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-propan-2-ylpyridin-2-one
CID 176633063
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632947
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169126692
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
1-(1-bicyclo[1.1.1]pentanyl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 175934929
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide
CID 169321720
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(2R)-6,6-difluorospiro[2.5]octan-2-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223741

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione?
The IUPAC name of 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione (CID 172610211) is 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione.
What is the SMILES notation for 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione?
The canonical SMILES for 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione is C[C@@H](/N=C1\NC(=O)c2cc(=O)n(C3CCC3)cc21)c1cccc(C(F)F)c1F.
What is the InChIKey of 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione?
The InChIKey is VBQUWHMBFHGCMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-10(12-6-3-7-13(17(12)21)18(22)23)24-19-15-9-26(11-4-2-5-11)16(27)8-14(15)20(28)25-19/h3,6-11,18H,2,4-5H2,1H3,(H,24,25,28)/t10-/m1/s1.
What are the key properties of 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione?
5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione has a molecular weight of 389.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-3-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]iminopyrrolo[3,4-c]pyridine-1,6-dione is sourced from PubChem (CID 172610211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).