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

C24H28FN5OS — CID 167503532

IUPAC2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC5CCCCC5)C4)nn3)cc2F)s1
InChIInChI=1S/C24H28FN5OS/c1-15-26-13-23(32-15)18-12-22(31)19(11-20(18)25)21-7-8-24(29-28-21)30-10-9-17(14-30)27-16-5-3-2-4-6-16/h7-8,11-13,16-17,27,31H,2-6,9-10,14H2,1H3
InChIKeyFPLGLUBCPLWTDF-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.92
Rot. Bonds5

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

2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503532) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167503532
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC Name2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC5CCCCC5)C4)nn3)cc2F)s1
InChIInChI=1S/C24H28FN5OS/c1-15-26-13-23(32-15)18-12-22(31)19(11-20(18)25)21-7-8-24(29-28-21)30-10-9-17(14-30)27-16-5-3-2-4-6-16/h7-8,11-13,16-17,27,31H,2-6,9-10,14H2,1H3
InChIKeyFPLGLUBCPLWTDF-UHFFFAOYSA-N
XLogP4.92
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,3-thiazol-2-yl)phenol
CID 156699201
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
[(Z)-2-[2-[[(3R,4S)-3-fluoropiperidin-4-yl]-methylamino]-4-methyl-1,3-thiazol-5-yl]-1-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]ethenyl]-methylidyneazanium
CID 153383506
5-(4-Fluoro-2-methyl-1,3-thiazol-5-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156310430
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
4-[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 166580033
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503532) is 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC5CCCCC5)C4)nn3)cc2F)s1.
What is the InChIKey of 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is FPLGLUBCPLWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-15-26-13-23(32-15)18-12-22(31)19(11-20(18)25)21-7-8-24(29-28-21)30-10-9-17(14-30)27-16-5-3-2-4-6-16/h7-8,11-13,16-17,27,31H,2-6,9-10,14H2,1H3.
What are the key properties of 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 453.59 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).