5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C20H21ClFN5O2 — CID 171852585

IUPAC5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3ccncc23)C1
InChIInChI=1S/C20H21ClFN5O2/c21-12-8-16(22)18(17(29)9-12)19-14-3-4-23-10-15(14)20(26-25-19)24-13-2-1-5-27(11-13)6-7-28/h3-4,8-10,13,28-29H,1-2,5-7,11H2,(H,24,26)/t13-/m1/s1
InChIKeyIBAJGOMFUIDRIZ-CYBMUJFWSA-N
MW417.87 g/mol
LogP3.06
Rot. Bonds5

About 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 171852585) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID171852585
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3ccncc23)C1
InChIInChI=1S/C20H21ClFN5O2/c21-12-8-16(22)18(17(29)9-12)19-14-3-4-23-10-15(14)20(26-25-19)24-13-2-1-5-27(11-13)6-7-28/h3-4,8-10,13,28-29H,1-2,5-7,11H2,(H,24,26)/t13-/m1/s1
InChIKeyIBAJGOMFUIDRIZ-CYBMUJFWSA-N
XLogP3.06
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171852590
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-1-(4-methoxyphenyl)pyrido[3,4-d]pyridazin-4-amine
CID 169230521
1-chloro-N-[(3R)-1-ethylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171830814
4-(4-chlorophenyl)-N-[1-(2-fluoroethyl)piperidin-3-yl]phthalazin-1-amine
CID 169230288
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-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
1-(3-fluoro-4-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 169230290
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
CID 176585111
5-chloro-2-[4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 174213852

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 171852585) is 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is OCCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(Cl)cc3F)c3ccncc23)C1.
What is the InChIKey of 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is IBAJGOMFUIDRIZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c21-12-8-16(22)18(17(29)9-12)19-14-3-4-23-10-15(14)20(26-25-19)24-13-2-1-5-27(11-13)6-7-28/h3-4,8-10,13,28-29H,1-2,5-7,11H2,(H,24,26)/t13-/m1/s1.
What are the key properties of 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 417.87 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 171852585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).