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

C23H26FN5OS — CID 167503471

IUPAC2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](N[C@H](C)C5CC5)C4)nn3)cc2F)s1
InChIInChI=1S/C23H26FN5OS/c1-13(15-3-4-15)26-16-7-8-29(12-16)23-6-5-20(27-28-23)18-9-19(24)17(10-21(18)30)22-11-25-14(2)31-22/h5-6,9-11,13,15-16,26,30H,3-4,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyOCLJXOLEYUDSQR-CZUORRHYSA-N
MW439.56 g/mol
LogP4.39
Rot. Bonds6

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

2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503471) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167503471
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](N[C@H](C)C5CC5)C4)nn3)cc2F)s1
InChIInChI=1S/C23H26FN5OS/c1-13(15-3-4-15)26-16-7-8-29(12-16)23-6-5-20(27-28-23)18-9-19(24)17(10-21(18)30)22-11-25-14(2)31-22/h5-6,9-11,13,15-16,26,30H,3-4,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyOCLJXOLEYUDSQR-CZUORRHYSA-N
XLogP4.39
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.39
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
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
2-[4-[6-[[(1R,2S,3S,5S)-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 166580480

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503471) is 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]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-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2cc(O)c(-c3ccc(N4CC[C@@H](N[C@H](C)C5CC5)C4)nn3)cc2F)s1.
What is the InChIKey of 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is OCLJXOLEYUDSQR-CZUORRHYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-13(15-3-4-15)26-16-7-8-29(12-16)23-6-5-20(27-28-23)18-9-19(24)17(10-21(18)30)22-11-25-14(2)31-22/h5-6,9-11,13,15-16,26,30H,3-4,7-8,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 439.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-[[(1R)-1-cyclopropylethyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).