tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

C23H30BrN5O3 — CID 58317574

IUPACtert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(Br)c3c2C(=O)NC3)cn1
InChIInChI=1S/C23H30BrN5O3/c1-23(2,3)32-17(30)9-13-7-5-6-8-16(13)27-21-19(24)15-11-25-22(31)18(15)20(28-21)14-10-26-29(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3,(H,25,31)(H,27,28)/t13-,16-/m1/s1
InChIKeyQGIBLFIYGYWGIU-CZUORRHYSA-N
MW504.43 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317574) has the molecular formula C23H30BrN5O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
PubChem CID58317574
Molecular FormulaC23H30BrN5O3
Molecular Weight504.43 g/mol
Exact Mass503.15
IUPAC Nametert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(Br)c3c2C(=O)NC3)cn1
InChIInChI=1S/C23H30BrN5O3/c1-23(2,3)32-17(30)9-13-7-5-6-8-16(13)27-21-19(24)15-11-25-22(31)18(15)20(28-21)14-10-26-29(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3,(H,25,31)(H,27,28)/t13-,16-/m1/s1
InChIKeyQGIBLFIYGYWGIU-CZUORRHYSA-N
XLogP4.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
CID 58317654
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317618
methyl N-[(1S,2R)-2-[[4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 118104417
tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
CID 58317636
6-[(2-amino-4,4-difluorocyclopentyl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 67239341
2-[2-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-1-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 118980935
tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 159715809
tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 67238656
2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 58317715
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 71164916
7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 123910473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317574) is tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(Br)c3c2C(=O)NC3)cn1.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is QGIBLFIYGYWGIU-CZUORRHYSA-N. The full InChI is InChI=1S/C23H30BrN5O3/c1-23(2,3)32-17(30)9-13-7-5-6-8-16(13)27-21-19(24)15-11-25-22(31)18(15)20(28-21)14-10-26-29(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3,(H,25,31)(H,27,28)/t13-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 504.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).