tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate

C19H22ClN5O2 — CID 177353666

IUPACtert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc3c2cc(CCl)n3C)nn1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25(5)16-7-6-15(22-23-16)13-8-9-21-17-14(13)10-12(11-20)24(17)4/h6-10H,11H2,1-5H3
InChIKeyYWGNUXOLYXAROX-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate

tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate (PubChem CID 177353666) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
PubChem CID177353666
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Nametert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc3c2cc(CCl)n3C)nn1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25(5)16-7-6-15(22-23-16)13-8-9-21-17-14(13)10-12(11-20)24(17)4/h6-10H,11H2,1-5H3
InChIKeyYWGNUXOLYXAROX-UHFFFAOYSA-N
XLogP4.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[6-[2-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]azepan-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate
CID 177355198
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
tert-butyl N-methyl-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
CID 123197257
N,N-dimethyl-6-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyridazin-3-amine
CID 70728744
tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate
CID 143799585
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
tert-butyl N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-N-methylcarbamate
CID 23150978
tert-butyl N-methyl-N-[5-(methylaminomethyl)-2-pyridinyl]carbamate
CID 145198356
[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 151937119
tert-butyl N-methyl-N-(1H-pyrrolo[3,2-c]pyridin-6-yl)carbamate
CID 118988175
tert-butyl N-methyl-N-(1H-pyrrolo[2,3-c]pyridin-5-yl)carbamate
CID 76849185
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate (CID 177353666) is tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccnc3c2cc(CCl)n3C)nn1.
What is the InChIKey of tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?
The InChIKey is YWGNUXOLYXAROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25(5)16-7-6-15(22-23-16)13-8-9-21-17-14(13)10-12(11-20)24(17)4/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate?
tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate has a molecular weight of 387.87 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177353666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).