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

C22H26FN5OS — CID 167503818

IUPAC2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC(C)(C)C)C4)nn3)cc2F)s1
InChIInChI=1S/C22H26FN5OS/c1-13-24-11-20(30-13)15-10-19(29)16(9-17(15)23)18-5-6-21(27-26-18)28-8-7-14(12-28)25-22(2,3)4/h5-6,9-11,14,25,29H,7-8,12H2,1-4H3
InChIKeyWNYCLFSMBCHCOA-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.39
Rot. Bonds4

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

2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503818) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167503818
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC(C)(C)C)C4)nn3)cc2F)s1
InChIInChI=1S/C22H26FN5OS/c1-13-24-11-20(30-13)15-10-19(29)16(9-17(15)23)18-5-6-21(27-26-18)28-8-7-14(12-28)25-22(2,3)4/h5-6,9-11,14,25,29H,7-8,12H2,1-4H3
InChIKeyWNYCLFSMBCHCOA-UHFFFAOYSA-N
XLogP4.39
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503818) is 2-[6-[3-(tert-butylamino)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-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2cc(O)c(-c3ccc(N4CCC(NC(C)(C)C)C4)nn3)cc2F)s1.
What is the InChIKey of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is WNYCLFSMBCHCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-13-24-11-20(30-13)15-10-19(29)16(9-17(15)23)18-5-6-21(27-26-18)28-8-7-14(12-28)25-22(2,3)4/h5-6,9-11,14,25,29H,7-8,12H2,1-4H3.
What are the key properties of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol?
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 427.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).