2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol

C25H29FN6O2 — CID 167503546

IUPAC2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](N(CCF)C5CCC5)C4)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H29FN6O2/c1-34-25-14-18(15-27-30-25)17-5-6-21(23(33)13-17)22-7-8-24(29-28-22)31-11-9-20(16-31)32(12-10-26)19-3-2-4-19/h5-8,13-15,19-20,33H,2-4,9-12,16H2,1H3/t20-/m0/s1
InChIKeyOQSKRFDKCHDXPW-FQEVSTJZSA-N
MW464.55 g/mol
LogP3.72
Rot. Bonds8

About 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 167503546) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID167503546
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N4CC[C@H](N(CCF)C5CCC5)C4)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H29FN6O2/c1-34-25-14-18(15-27-30-25)17-5-6-21(23(33)13-17)22-7-8-24(29-28-22)31-11-9-20(16-31)32(12-10-26)19-3-2-4-19/h5-8,13-15,19-20,33H,2-4,9-12,16H2,1H3/t20-/m0/s1
InChIKeyOQSKRFDKCHDXPW-FQEVSTJZSA-N
XLogP3.72
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol (CID 167503546) is 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2ccc(-c3ccc(N4CC[C@H](N(CCF)C5CCC5)C4)nn3)c(O)c2)cnn1.
What is the InChIKey of 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
The InChIKey is OQSKRFDKCHDXPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-34-25-14-18(15-27-30-25)17-5-6-21(23(33)13-17)22-7-8-24(29-28-22)31-11-9-20(16-31)32(12-10-26)19-3-2-4-19/h5-8,13-15,19-20,33H,2-4,9-12,16H2,1H3/t20-/m0/s1.
What are the key properties of 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol?
2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 464.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 167503546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).