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

C48H50F4N10OS — CID 157428665

IUPAC2-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
SMILESCCCNC(=O)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F.CCCNC(=S)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F
InChIInChI=1S/C24H25F2N5O.C24H25F2N5S/c2*1-2-12-28-23(32)17-14-16(6-7-18(17)25)20-8-9-21(31-30-20)29-15-24(10-4-11-24)22-19(26)5-3-13-27-22/h2*3,5-9,13-14H,2,4,10-12,15H2,1H3,(H,28,32)(H,29,31)
InChIKeyBQGNMRYWHGLQEX-UHFFFAOYSA-N
MW891.06 g/mol
LogP9.52
Rot. Bonds16

About 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

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 (PubChem CID 157428665) has the molecular formula C48H50F4N10OS and a molecular weight of 891.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157428665
Molecular FormulaC48H50F4N10OS
Molecular Weight891.06 g/mol
Exact Mass890.38
IUPAC Name2-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
SMILESCCCNC(=O)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F.CCCNC(=S)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F
InChIInChI=1S/C24H25F2N5O.C24H25F2N5S/c2*1-2-12-28-23(32)17-14-16(6-7-18(17)25)20-8-9-21(31-30-20)29-15-24(10-4-11-24)22-19(26)5-3-13-27-22/h2*3,5-9,13-14H,2,4,10-12,15H2,1H3,(H,28,32)(H,29,31)
InChIKeyBQGNMRYWHGLQEX-UHFFFAOYSA-N
XLogP9.52
TPSA142.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.06
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-fluoro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 121281954
N'-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-indazol-3-yl]ethane-1,2-diamine;5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-N-propyl-1H-indazol-3-amine
CID 159121074
amino-[3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-pyrazol-5-yl]methanol
CID 123726192
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1-methylimidazole-4-carboxylate
CID 67453912
amino-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,2-oxazol-3-yl]methanol
CID 131981877
6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-N-(5-methyl-1H-imidazol-4-yl)pyridazine-3-carboxamide
CID 131981908
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-oxazol-4-yl] methyl carbonate
CID 121281412
2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 77432036
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
3-chloro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 67451168
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
3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid
CID 121281847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F.CCCNC(=S)c1cc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)ccc1F.
What is the InChIKey of 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?
The InChIKey is BQGNMRYWHGLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O.C24H25F2N5S/c2*1-2-12-28-23(32)17-14-16(6-7-18(17)25)20-8-9-21(31-30-20)29-15-24(10-4-11-24)22-19(26)5-3-13-27-22/h2*3,5-9,13-14H,2,4,10-12,15H2,1H3,(H,28,32)(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 891.06 g/mol, XLogP of 9.52, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157428665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).