trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid

C14H15F4N5O2 — CID 166302098

IUPACtrans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](Nc2ccc3nnc(C(F)F)n3n2)C(F)(F)CC1
InChIInChI=1S/C14H15F4N5O2/c15-11(16)12-21-20-10-4-3-9(22-23(10)12)19-8-2-1-7(13(24)25)5-6-14(8,17)18/h3-4,7-8,11H,1-2,5-6H2,(H,19,22)(H,24,25)/t7-,8-/m1/s1
InChIKeyKYTRLYVHPJJSKI-HTQZYQBOSA-N
MW361.30 g/mol
LogP2.75
Rot. Bonds4

About trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid

trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid (PubChem CID 166302098) has the molecular formula C14H15F4N5O2 and a molecular weight of 361.30 g/mol. Its IUPAC name is trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid
PubChem CID166302098
Molecular FormulaC14H15F4N5O2
Molecular Weight361.30 g/mol
Exact Mass361.12
IUPAC Nametrans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](Nc2ccc3nnc(C(F)F)n3n2)C(F)(F)CC1
InChIInChI=1S/C14H15F4N5O2/c15-11(16)12-21-20-10-4-3-9(22-23(10)12)19-8-2-1-7(13(24)25)5-6-14(8,17)18/h3-4,7-8,11H,1-2,5-6H2,(H,19,22)(H,24,25)/t7-,8-/m1/s1
InChIKeyKYTRLYVHPJJSKI-HTQZYQBOSA-N
XLogP2.75
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid with MolForge

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Related Compounds

3-(difluoromethyl)-N-(3-tricyclo[3.2.1.02,4]octanyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133430439
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-3-methylbutanamide
CID 133443835
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133429719
ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133430408
1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133429694
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
CID 133429790
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
CID 133429927
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133426620
4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol
CID 133495844
3-(difluoromethyl)-N-(3-methylbutyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133365986
3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133429770

Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid (CID 166302098) is trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](Nc2ccc3nnc(C(F)F)n3n2)C(F)(F)CC1.
What is the InChIKey of trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid?
The InChIKey is KYTRLYVHPJJSKI-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H15F4N5O2/c15-11(16)12-21-20-10-4-3-9(22-23(10)12)19-8-2-1-7(13(24)25)5-6-14(8,17)18/h3-4,7-8,11H,1-2,5-6H2,(H,19,22)(H,24,25)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid?
trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid has a molecular weight of 361.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-4,4-difluorocycloheptane-1-carboxylic acid is sourced from PubChem (CID 166302098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).