[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid

C19H18FN5O3S — CID 67453855

IUPAC[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid
SMILESO=C(O)N(CC1(c2ncccc2F)CCC1)c1ccc(-c2ncc(CO)s2)nn1
InChIInChI=1S/C19H18FN5O3S/c20-13-3-1-8-21-16(13)19(6-2-7-19)11-25(18(27)28)15-5-4-14(23-24-15)17-22-9-12(10-26)29-17/h1,3-5,8-9,26H,2,6-7,10-11H2,(H,27,28)
InChIKeyZFEAZMINMQEDLC-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.23
Rot. Bonds6

About [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid

[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid (PubChem CID 67453855) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid
PubChem CID67453855
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid
SMILESO=C(O)N(CC1(c2ncccc2F)CCC1)c1ccc(-c2ncc(CO)s2)nn1
InChIInChI=1S/C19H18FN5O3S/c20-13-3-1-8-21-16(13)19(6-2-7-19)11-25(18(27)28)15-5-4-14(23-24-15)17-22-9-12(10-26)29-17/h1,3-5,8-9,26H,2,6-7,10-11H2,(H,27,28)
InChIKeyZFEAZMINMQEDLC-UHFFFAOYSA-N
XLogP3.23
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate
CID 146976705
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
N-[[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 121286033
tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate
CID 159627679
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
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
butyl N-[6-(1-ethoxyethenyl)pyridazin-3-yl]-N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]carbamate
CID 67453815
[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-fluoro-5-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyridazin-3-yl]benzoic acid
CID 67451762
N-[[2-[7-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-2H-azepin-4-yl]-1,3-thiazol-5-yl]methyl]pyridine-2-carboxamide
CID 123208709
5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 118498119

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid?
The IUPAC name of [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid (CID 67453855) is [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid.
What is the SMILES notation for [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid?
The canonical SMILES for [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid is O=C(O)N(CC1(c2ncccc2F)CCC1)c1ccc(-c2ncc(CO)s2)nn1.
What is the InChIKey of [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid?
The InChIKey is ZFEAZMINMQEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c20-13-3-1-8-21-16(13)19(6-2-7-19)11-25(18(27)28)15-5-4-14(23-24-15)17-22-9-12(10-26)29-17/h1,3-5,8-9,26H,2,6-7,10-11H2,(H,27,28).
What are the key properties of [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid?
[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid has a molecular weight of 415.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl-[6-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamic acid is sourced from PubChem (CID 67453855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).