N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C24H27ClFN7O2 — CID 163662237

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1
InChIInChI=1S/C24H27ClFN7O2/c1-32-7-2-8-33(10-9-32)14-24(35)29-23-12-17(5-6-27-23)28-21-13-20(30-31-22(21)15-34)18-11-16(25)3-4-19(18)26/h3-6,11-13,34H,2,7-10,14-15H2,1H3,(H2,27,28,29,30,35)
InChIKeyIVJQDYFCRMFGSZ-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.14
Rot. Bonds7

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 163662237) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID163662237
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1
InChIInChI=1S/C24H27ClFN7O2/c1-32-7-2-8-33(10-9-32)14-24(35)29-23-12-17(5-6-27-23)28-21-13-20(30-31-22(21)15-34)18-11-16(25)3-4-19(18)26/h3-6,11-13,34H,2,7-10,14-15H2,1H3,(H2,27,28,29,30,35)
InChIKeyIVJQDYFCRMFGSZ-UHFFFAOYSA-N
XLogP3.14
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate
CID 168985230
2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid
CID 174166396
N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 171781499
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 175604641
N-(5-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 8896475
4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid
CID 175411676
3-[[[6-(5-chloro-2-fluorophenyl)-4-[[2-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]-4-pyridinyl]amino]pyridazin-3-yl]-methylamino]methyl]oxolan-2-one
CID 176589446
1-[4-[[6-(5-chloro-2-fluorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyridazin-4-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 175604677
N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
CID 171781466
3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 175604729
trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide
CID 176589460
N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 171781471

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 163662237) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is CN1CCCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is IVJQDYFCRMFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-32-7-2-8-33(10-9-32)14-24(35)29-23-12-17(5-6-27-23)28-21-13-20(30-31-22(21)15-34)18-11-16(25)3-4-19(18)26/h3-6,11-13,34H,2,7-10,14-15H2,1H3,(H2,27,28,29,30,35).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 499.98 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 163662237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).