2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid

C20H20ClN5O3 — CID 176585111

IUPAC2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(Nc2nnc(-c3ccc(Cl)cc3O)c3ncccc23)C1
InChIInChI=1S/C20H20ClN5O3/c21-12-5-6-14(16(27)9-12)19-18-15(4-1-7-22-18)20(25-24-19)23-13-3-2-8-26(10-13)11-17(28)29/h1,4-7,9,13,27H,2-3,8,10-11H2,(H,23,25)(H,28,29)
InChIKeyIVYQRKOBXXZBPN-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid

2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 176585111) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
PubChem CID176585111
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(Nc2nnc(-c3ccc(Cl)cc3O)c3ncccc23)C1
InChIInChI=1S/C20H20ClN5O3/c21-12-5-6-14(16(27)9-12)19-18-15(4-1-7-22-18)20(25-24-19)23-13-3-2-8-26(10-13)11-17(28)29/h1,4-7,9,13,27H,2-3,8,10-11H2,(H,23,25)(H,28,29)
InChIKeyIVYQRKOBXXZBPN-UHFFFAOYSA-N
XLogP3.01
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid 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

2-[3-[[5-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetic acid
CID 170258976
2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
CID 170259070
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170259319
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171852585
5-chloro-2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170381656
2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
CID 177308729

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid (CID 176585111) is 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid is O=C(O)CN1CCCC(Nc2nnc(-c3ccc(Cl)cc3O)c3ncccc23)C1.
What is the InChIKey of 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is IVYQRKOBXXZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-12-5-6-14(16(27)9-12)19-18-15(4-1-7-22-18)20(25-24-19)23-13-3-2-8-26(10-13)11-17(28)29/h1,4-7,9,13,27H,2-3,8,10-11H2,(H,23,25)(H,28,29).
What are the key properties of 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 413.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 176585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).