tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate

C31H38N8O4 — CID 77465531

IUPACtert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc3c(NC4CCN(c5ccc(C#N)cc5)CC4(C)C)c(C(N)=O)cnn3c2)C1=O
InChIInChI=1S/C31H38N8O4/c1-30(2,3)43-29(42)35-23-10-13-38(28(23)41)21-14-24-26(22(27(33)40)16-34-39(24)17-21)36-25-11-12-37(18-31(25,4)5)20-8-6-19(15-32)7-9-20/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42)
InChIKeyMHJQGFAOUJCPTL-UHFFFAOYSA-N
MW586.70 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 77465531) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID77465531
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Nametert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc3c(NC4CCN(c5ccc(C#N)cc5)CC4(C)C)c(C(N)=O)cnn3c2)C1=O
InChIInChI=1S/C31H38N8O4/c1-30(2,3)43-29(42)35-23-10-13-38(28(23)41)21-14-24-26(22(27(33)40)16-34-39(24)17-21)36-25-11-12-37(18-31(25,4)5)20-8-6-19(15-32)7-9-20/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42)
InChIKeyMHJQGFAOUJCPTL-UHFFFAOYSA-N
XLogP3.65
TPSA158.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769339
1-propan-2-yl-1'-(1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 67204380
4-[[(1R,2R)-2-cyano-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68292156
4-[[(1R,2S)-2-cyano-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68292183
20-Methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
CID 122472079
4-[(2-Cyano-2-methylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358650
4-[[(1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358684
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 77465531) is tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc3c(NC4CCN(c5ccc(C#N)cc5)CC4(C)C)c(C(N)=O)cnn3c2)C1=O.
What is the InChIKey of tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is MHJQGFAOUJCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-30(2,3)43-29(42)35-23-10-13-38(28(23)41)21-14-24-26(22(27(33)40)16-34-39(24)17-21)36-25-11-12-37(18-31(25,4)5)20-8-6-19(15-32)7-9-20/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42).
What are the key properties of tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 586.70 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-carbamoyl-4-[[1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77465531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).