2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol

C24H26FN5O2S — CID 167503617

IUPAC2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](SNC5CCC5)C4)nn3)cc2F)c1
InChIInChI=1S/C24H26FN5O2S/c1-32-17-9-15(12-26-13-17)19-11-23(31)20(10-21(19)25)22-5-6-24(28-27-22)30-8-7-18(14-30)33-29-16-3-2-4-16/h5-6,9-13,16,18,29,31H,2-4,7-8,14H2,1H3/t18-/m1/s1
InChIKeyFMZJPBAIJWTMRY-GOSISDBHSA-N
MW467.57 g/mol
LogP4.43
Rot. Bonds7

About 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol

2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol (PubChem CID 167503617) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
PubChem CID167503617
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](SNC5CCC5)C4)nn3)cc2F)c1
InChIInChI=1S/C24H26FN5O2S/c1-32-17-9-15(12-26-13-17)19-11-23(31)20(10-21(19)25)22-5-6-24(28-27-22)30-8-7-18(14-30)33-29-16-3-2-4-16/h5-6,9-13,16,18,29,31H,2-4,7-8,14H2,1H3/t18-/m1/s1
InChIKeyFMZJPBAIJWTMRY-GOSISDBHSA-N
XLogP4.43
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
CID 167503507
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol
CID 167503920
2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methoxy-1,3-thiazol-5-yl)phenol
CID 167504185
4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167503861
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-1,3,4-thiadiazol-2-yl)phenol
CID 167503821
2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methyl-1,3-thiazol-2-yl)phenol
CID 167504213
2-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-[2-(difluoromethyl)-1,3-thiazol-5-yl]-4-fluorophenol
CID 167504041
5-[4-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methyl-1,3-thiazole-4-carbonitrile
CID 167503581
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(4-methylimidazol-1-yl)phenol
CID 167503447
N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
CID 175852627
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol (CID 167503617) is 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The canonical SMILES for 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol is COc1cncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](SNC5CCC5)C4)nn3)cc2F)c1.
What is the InChIKey of 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
The InChIKey is FMZJPBAIJWTMRY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-32-17-9-15(12-26-13-17)19-11-23(31)20(10-21(19)25)22-5-6-24(28-27-22)30-8-7-18(14-30)33-29-16-3-2-4-16/h5-6,9-13,16,18,29,31H,2-4,7-8,14H2,1H3/t18-/m1/s1.
What are the key properties of 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol?
2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol has a molecular weight of 467.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-(cyclobutylamino)sulfanylpyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167503617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).