N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine

C19H16F4N6OS — CID 123507272

IUPACN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine
SMILESO=NC(c1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1)C(F)(F)F
InChIInChI=1S/C19H16F4N6OS/c20-11-3-1-8-24-15(11)18(6-2-7-18)10-26-14-5-4-12(27-28-14)17-25-9-13(31-17)16(29-30)19(21,22)23/h1,3-5,8-9,16H,2,6-7,10H2,(H,26,28)
InChIKeyPUWJMKCZJJBQQA-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.04
Rot. Bonds7

About N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine

N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine (PubChem CID 123507272) has the molecular formula C19H16F4N6OS and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine
PubChem CID123507272
Molecular FormulaC19H16F4N6OS
Molecular Weight452.44 g/mol
Exact Mass452.10
IUPAC NameN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine
SMILESO=NC(c1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1)C(F)(F)F
InChIInChI=1S/C19H16F4N6OS/c20-11-3-1-8-24-15(11)18(6-2-7-18)10-26-14-5-4-12(27-28-14)17-25-9-13(31-17)16(29-30)19(21,22)23/h1,3-5,8-9,16H,2,6-7,10H2,(H,26,28)
InChIKeyPUWJMKCZJJBQQA-UHFFFAOYSA-N
XLogP5.04
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine with MolForge

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Related Compounds

N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 121286033
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
CID 67452874
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 67453653
3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-3,4-dihydro-1,2,4-triazol-5-one
CID 77431981
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl] hydrogen carbonate
CID 121281936
2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 77432036
amino-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,2-oxazol-3-yl]methanol
CID 131981877
amino-[3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-pyrazol-5-yl]methanol
CID 123726192
2-fluoro-5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-N-propylbenzamide;2-fluoro-5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-N-propylbenzenecarbothioamide
CID 157428665
6-(2-chloro-3-pyridinyl)-N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine;N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(2-methoxy-3-pyridinyl)pyridazin-3-amine
CID 159158984
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1-methylimidazole-4-carboxylate
CID 67453912
tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide
CID 159777484

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine?
The IUPAC name of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine (CID 123507272) is N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine.
What is the SMILES notation for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine?
The canonical SMILES for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine is O=NC(c1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1)C(F)(F)F.
What is the InChIKey of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine?
The InChIKey is PUWJMKCZJJBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6OS/c20-11-3-1-8-24-15(11)18(6-2-7-18)10-26-14-5-4-12(27-28-14)17-25-9-13(31-17)16(29-30)19(21,22)23/h1,3-5,8-9,16H,2,6-7,10H2,(H,26,28).
What are the key properties of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine?
N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine has a molecular weight of 452.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-(2,2,2-trifluoro-1-nitrosoethyl)-1,3-thiazol-2-yl]pyridazin-3-amine is sourced from PubChem (CID 123507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).