methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate

C24H24N8O3 — CID 139316415

IUPACmethyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC#N)CC1
InChIInChI=1S/C24H24N8O3/c1-35-24(34)31-17-4-2-16(3-5-17)30-20-11-21(28-14-19(20)23(33)27-9-8-25)22-7-6-18-10-15(12-26)13-29-32(18)22/h6-7,10-11,13-14,16-17H,2-5,9H2,1H3,(H,27,33)(H,28,30)(H,31,34)
InChIKeyINXYJNSMKCWDRP-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.60
Rot. Bonds6

About methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate

methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 139316415) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID139316415
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Namemethyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC#N)CC1
InChIInChI=1S/C24H24N8O3/c1-35-24(34)31-17-4-2-16(3-5-17)30-20-11-21(28-14-19(20)23(33)27-9-8-25)22-7-6-18-10-15(12-26)13-29-32(18)22/h6-7,10-11,13-14,16-17H,2-5,9H2,1H3,(H,27,33)(H,28,30)(H,31,34)
InChIKeyINXYJNSMKCWDRP-UHFFFAOYSA-N
XLogP2.60
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

Edecesertib
CID 147817927
N-[4-(5-Ethyl-3-Pyridin-3-Yl-1h-Pyrazol-1-Yl)phenyl]pyridine-3-Carboxamide
CID 9820664
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
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769339
N-(3-fluoro-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165415060
Ethyl 4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine-1-carboxylate
CID 5307978
Ethyl 4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 5309075
1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 42606688
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
sEH-IN-12
CID 118902251

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate (CID 139316415) is methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate is COC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC#N)CC1.
What is the InChIKey of methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is INXYJNSMKCWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-35-24(34)31-17-4-2-16(3-5-17)30-20-11-21(28-14-19(20)23(33)27-9-8-25)22-7-6-18-10-15(12-26)13-29-32(18)22/h6-7,10-11,13-14,16-17H,2-5,9H2,1H3,(H,27,33)(H,28,30)(H,31,34).
What are the key properties of methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 472.51 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[5-(cyanomethylcarbamoyl)-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 139316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).