6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one

C17H19BrClN5O3 — CID 59469111

IUPAC6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one
SMILESC[C@H](N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C17H19BrClN5O3/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(18)5-11(12)19/h3-6,9,21,27H,7-8,20H2,1-2H3/t9-/m0/s1
InChIKeyLENFKGHEHVSZLH-VIFPVBQESA-N
MW456.73 g/mol
LogP1.47
Rot. Bonds4

About 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one

6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one (PubChem CID 59469111) has the molecular formula C17H19BrClN5O3 and a molecular weight of 456.73 g/mol. Its IUPAC name is 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one
PubChem CID59469111
Molecular FormulaC17H19BrClN5O3
Molecular Weight456.73 g/mol
Exact Mass455.04
IUPAC Name6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one
SMILESC[C@H](N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C17H19BrClN5O3/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(18)5-11(12)19/h3-6,9,21,27H,7-8,20H2,1-2H3/t9-/m0/s1
InChIKeyLENFKGHEHVSZLH-VIFPVBQESA-N
XLogP1.47
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
CID 77218116
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CID 86631235
5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967139
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CID 43349543
N-[4-(4-bromo-2-chloroanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 24759454
2-amino-2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113423016
(4-bromo-2-chlorophenyl)urea
CID 60759349
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
CID 79392052
5-(4-bromo-2-chloroanilino)pyrazine-2-carboxylic acid
CID 107372315
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one?
The IUPAC name of 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one (CID 59469111) is 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one?
The canonical SMILES for 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one is C[C@H](N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one?
The InChIKey is LENFKGHEHVSZLH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19BrClN5O3/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(18)5-11(12)19/h3-6,9,21,27H,7-8,20H2,1-2H3/t9-/m0/s1.
What are the key properties of 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one?
6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one has a molecular weight of 456.73 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-aminoethyl]-3-hydroxyazetidine-1-carbonyl]-5-(4-bromo-2-chloroanilino)-2-methylpyridazin-3-one is sourced from PubChem (CID 59469111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).