ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C21H21FN6O3S — CID 88899815

IUPACethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C21H21FN6O3S/c1-2-31-19(30)15-11-24-20(32-15)26-18(29)14-6-7-16(28-27-14)25-12-21(8-4-9-21)17-13(22)5-3-10-23-17/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyJKAVAUAGGFBYMW-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.43
Rot. Bonds8

About ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 88899815) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID88899815
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Nameethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C21H21FN6O3S/c1-2-31-19(30)15-11-24-20(32-15)26-18(29)14-6-7-16(28-27-14)25-12-21(8-4-9-21)17-13(22)5-3-10-23-17/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyJKAVAUAGGFBYMW-UHFFFAOYSA-N
XLogP3.43
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-N-(1,3-thiazol-2-yl)pyridazine-3-carboxamide
CID 88899569
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]propan-2-ol;methyl 6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carboxylate
CID 161332730
2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 77432036
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1-methylimidazole-4-carboxylate
CID 67453912
ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate
CID 118498140
[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
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 121286033
4-[5-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 70974823
ethyl 2-[(2-hydroxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 57394846
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 88899815) is ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC(=O)c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.
What is the InChIKey of ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JKAVAUAGGFBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-2-31-19(30)15-11-24-20(32-15)26-18(29)14-6-7-16(28-27-14)25-12-21(8-4-9-21)17-13(22)5-3-10-23-17/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,25,28)(H,24,26,29).
What are the key properties of ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88899815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).