trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide

C15H12ClFN4OS — CID 155673383

IUPACtrans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CCl)s3)n2n1)[C@@H]1C[C@H]1F
InChIInChI=1S/C15H12ClFN4OS/c16-7-8-4-5-12(23-8)11-2-1-3-13-18-15(20-21(11)13)19-14(22)9-6-10(9)17/h1-5,9-10H,6-7H2,(H,19,20,22)/t9-,10-/m1/s1
InChIKeyWLJIWIPADOVCSC-NXEZZACHSA-N
MW350.81 g/mol
LogP3.49
Rot. Bonds4

About trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 155673383) has the molecular formula C15H12ClFN4OS and a molecular weight of 350.81 g/mol. Its IUPAC name is trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID155673383
Molecular FormulaC15H12ClFN4OS
Molecular Weight350.81 g/mol
Exact Mass350.04
IUPAC Nametrans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(CCl)s3)n2n1)[C@@H]1C[C@H]1F
InChIInChI=1S/C15H12ClFN4OS/c16-7-8-4-5-12(23-8)11-2-1-3-13-18-15(20-21(11)13)19-14(22)9-6-10(9)17/h1-5,9-10H,6-7H2,(H,19,20,22)/t9-,10-/m1/s1
InChIKeyWLJIWIPADOVCSC-NXEZZACHSA-N
XLogP3.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[Chloro(difluoro)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 706726
N-(5-(4-(thiophen-2-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 44626046
trans-(1S,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 155673382
trans-(1S,2R)-2-fluoro-N-[5-[5-(hydroxymethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 155673385
trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156063065
trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063067
trans-(1R,2S)-2-fluoro-N-[5-[5-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063068
trans-(1R,2S)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156063069
cis-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156063092
cis-(1R,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063093
2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063150
trans-(1R,2S)-2-fluoro-N-[5-[5-(hydroxymethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 156063154

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 155673383) is trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1nc2cccc(-c3ccc(CCl)s3)n2n1)[C@@H]1C[C@H]1F.
What is the InChIKey of trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is WLJIWIPADOVCSC-NXEZZACHSA-N. The full InChI is InChI=1S/C15H12ClFN4OS/c16-7-8-4-5-12(23-8)11-2-1-3-13-18-15(20-21(11)13)19-14(22)9-6-10(9)17/h1-5,9-10H,6-7H2,(H,19,20,22)/t9-,10-/m1/s1.
What are the key properties of trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 350.81 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[5-[5-(chloromethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155673383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).