[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate

C27H32FN7O4S — CID 77431933

IUPAC[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate
SMILESCC(N)C(=O)NC(C)C(=O)OCC(=O)NCc1ccc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C27H32FN7O4S/c1-16(29)25(37)33-17(2)26(38)39-14-23(36)31-13-18-6-8-21(40-18)20-7-9-22(35-34-20)32-15-27(10-4-11-27)24-19(28)5-3-12-30-24/h3,5-9,12,16-17H,4,10-11,13-15,29H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyVVEOCXAGPGHWOA-UHFFFAOYSA-N
MW569.66 g/mol
LogP2.28
Rot. Bonds12

About [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate

[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate (PubChem CID 77431933) has the molecular formula C27H32FN7O4S and a molecular weight of 569.66 g/mol. Its IUPAC name is [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate.

Molecular Properties

Compound Name[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate
PubChem CID77431933
Molecular FormulaC27H32FN7O4S
Molecular Weight569.66 g/mol
Exact Mass569.22
IUPAC Name[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate
SMILESCC(N)C(=O)NC(C)C(=O)OCC(=O)NCc1ccc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C27H32FN7O4S/c1-16(29)25(37)33-17(2)26(38)39-14-23(36)31-13-18-6-8-21(40-18)20-7-9-22(35-34-20)32-15-27(10-4-11-27)24-19(28)5-3-12-30-24/h3,5-9,12,16-17H,4,10-11,13-15,29H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyVVEOCXAGPGHWOA-UHFFFAOYSA-N
XLogP2.28
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate with MolForge

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Related Compounds

amino-[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,2-oxazol-3-yl]methanol
CID 131981877
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 121286033
amino-[3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1H-pyrazol-5-yl]methanol
CID 123726192
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-oxazol-4-yl] methyl carbonate
CID 121281412
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
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1-methylimidazole-4-carboxylate
CID 67453912
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
2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]cyclopropane-1-carboxamide
CID 77432036
[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 67453653
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
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
ethyl 2-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 88899815

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate?
The IUPAC name of [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate (CID 77431933) is [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate.
What is the SMILES notation for [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate?
The canonical SMILES for [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate is CC(N)C(=O)NC(C)C(=O)OCC(=O)NCc1ccc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.
What is the InChIKey of [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate?
The InChIKey is VVEOCXAGPGHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4S/c1-16(29)25(37)33-17(2)26(38)39-14-23(36)31-13-18-6-8-21(40-18)20-7-9-22(35-34-20)32-15-27(10-4-11-27)24-19(28)5-3-12-30-24/h3,5-9,12,16-17H,4,10-11,13-15,29H2,1-2H3,(H,31,36)(H,32,35)(H,33,37).
What are the key properties of [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate?
[2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate has a molecular weight of 569.66 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]thiophen-2-yl]methylamino]-2-oxoethyl] 2-(2-aminopropanoylamino)propanoate is sourced from PubChem (CID 77431933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).