6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C31H34N4O2 — CID 159344129

IUPAC6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)CC(=O)Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c1-30(2)27(14-15-31(30,3)18-24(36)16-21-10-6-4-7-11-21)34-28-25(29(32)37)19-33-35-20-23(17-26(28)35)22-12-8-5-9-13-22/h4-13,17,19-20,27,34H,14-16,18H2,1-3H3,(H2,32,37)/t27-,31-/m1/s1
InChIKeyLGMTVOFTLZXGJP-DLFZDVPBSA-N
MW494.64 g/mol
LogP5.91
Rot. Bonds8

About 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 159344129) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID159344129
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)CC(=O)Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c1-30(2)27(14-15-31(30,3)18-24(36)16-21-10-6-4-7-11-21)34-28-25(29(32)37)19-33-35-20-23(17-26(28)35)22-12-8-5-9-13-22/h4-13,17,19-20,27,34H,14-16,18H2,1-3H3,(H2,32,37)/t27-,31-/m1/s1
InChIKeyLGMTVOFTLZXGJP-DLFZDVPBSA-N
XLogP5.91
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 77137119
benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 66547255
4-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
6-(3,4-difluorophenyl)-4-[(2-fluoro-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468208
6-[3-(dimethylcarbamoyl)phenyl]-4-[(2-fluoro-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468108
4-[[(1R,2R)-2-fluoro-2-methylcyclopentyl]amino]-6-(4-methyl-2-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123491050
4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723918
4-[(2-fluoro-2-methylcyclopentyl)amino]-6-quinolin-6-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468139
4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 167079351
6-bromo-4-[(2-hydroxy-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468213
[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
CID 122472785
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375365

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 159344129) is 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)CC(=O)Cc1ccccc1.
What is the InChIKey of 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LGMTVOFTLZXGJP-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-30(2)27(14-15-31(30,3)18-24(36)16-21-10-6-4-7-11-21)34-28-25(29(32)37)19-33-35-20-23(17-26(28)35)22-12-8-5-9-13-22/h4-13,17,19-20,27,34H,14-16,18H2,1-3H3,(H2,32,37)/t27-,31-/m1/s1.
What are the key properties of 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-[[(1R,3R)-2,2,3-trimethyl-3-(2-oxo-3-phenylpropyl)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 159344129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).