tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate

C22H27ClN8O4 — CID 169087140

IUPACtert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
SMILESCNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2ncn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C22H27ClN8O4/c1-22(2,3)35-21(33)25-9-10-31-12-26-19(30-31)13-7-6-8-14(18(13)34-5)27-15-11-16(23)28-29-17(15)20(32)24-4/h6-8,11-12H,9-10H2,1-5H3,(H,24,32)(H,25,33)(H,27,28)
InChIKeyGMZJGBUOTLHCQX-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.03
Rot. Bonds8

About tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate (PubChem CID 169087140) has the molecular formula C22H27ClN8O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
PubChem CID169087140
Molecular FormulaC22H27ClN8O4
Molecular Weight502.96 g/mol
Exact Mass502.18
IUPAC Nametert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
SMILESCNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2ncn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C22H27ClN8O4/c1-22(2,3)35-21(33)25-9-10-31-12-26-19(30-31)13-7-6-8-14(18(13)34-5)27-15-11-16(23)28-29-17(15)20(32)24-4/h6-8,11-12H,9-10H2,1-5H3,(H,24,32)(H,25,33)(H,27,28)
InChIKeyGMZJGBUOTLHCQX-UHFFFAOYSA-N
XLogP3.03
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid
CID 170439720
6-chloro-4-[3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 170439699
tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate
CID 169087135
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
6-chloro-4-[2-methoxy-3-(1-methylimidazo[2,1-e]pyrazol-6-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170781741
CID 174037330
CID 174037330
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
6-chloro-4-[2-methoxy-3-(1-propan-2-yltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 118462873
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(3-methyl-2-oxoimidazol-1-yl)pyridazine-3-carboxamide
CID 162120099
6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline
CID 167636599
6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate (CID 169087140) is tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate is CNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2ncn(CCNC(=O)OC(C)(C)C)n2)c1OC.
What is the InChIKey of tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate?
The InChIKey is GMZJGBUOTLHCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O4/c1-22(2,3)35-21(33)25-9-10-31-12-26-19(30-31)13-7-6-8-14(18(13)34-5)27-15-11-16(23)28-29-17(15)20(32)24-4/h6-8,11-12H,9-10H2,1-5H3,(H,24,32)(H,25,33)(H,27,28).
What are the key properties of tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate has a molecular weight of 502.96 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 169087140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).