4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

C22H23F2N5OS — CID 167503492

IUPAC4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CC(F)C5)C4)nn3)cc2F)s1
InChIInChI=1S/C22H23F2N5OS/c1-12-25-10-21(31-12)16-9-20(30)17(8-18(16)24)19-2-3-22(28-27-19)29-5-4-14(11-29)26-15-6-13(23)7-15/h2-3,8-10,13-15,26,30H,4-7,11H2,1H3/t13?,14-,15?/m0/s1
InChIKeyIBNCBRSLZRECSK-SLTAFYQDSA-N
MW443.52 g/mol
LogP4.09
Rot. Bonds5

About 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503492) has the molecular formula C22H23F2N5OS and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167503492
Molecular FormulaC22H23F2N5OS
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC Name4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CC(F)C5)C4)nn3)cc2F)s1
InChIInChI=1S/C22H23F2N5OS/c1-12-25-10-21(31-12)16-9-20(30)17(8-18(16)24)19-2-3-22(28-27-19)29-5-4-14(11-29)26-15-6-13(23)7-15/h2-3,8-10,13-15,26,30H,4-7,11H2,1H3/t13?,14-,15?/m0/s1
InChIKeyIBNCBRSLZRECSK-SLTAFYQDSA-N
XLogP4.09
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(Z)-1-amino-2-[4-amino-2-[methyl(piperidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 153383383
5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887540
5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887748
2,3,6-Trifluoro-4-[4-[4-methyl-2-[(pyridazin-3-ylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
CID 162757489
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166579879
5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166579926
5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580012
5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580133
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580162
2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580167
2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580256
5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580280

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503492) is 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CC(F)C5)C4)nn3)cc2F)s1.
What is the InChIKey of 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is IBNCBRSLZRECSK-SLTAFYQDSA-N. The full InChI is InChI=1S/C22H23F2N5OS/c1-12-25-10-21(31-12)16-9-20(30)17(8-18(16)24)19-2-3-22(28-27-19)29-5-4-14(11-29)26-15-6-13(23)7-15/h2-3,8-10,13-15,26,30H,4-7,11H2,1H3/t13?,14-,15?/m0/s1.
What are the key properties of 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 443.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-[(3S)-3-[(3-fluorocyclobutyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).