trans-(1S,2R)-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

C20H20F3N5OS — CID 164936651

IUPACtrans-(1S,2R)-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
SMILESO=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@@H]1C[C@H]1F
InChIInChI=1S/C20H20F3N5OS/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27/h1-5,13-14H,6-11H2,(H,25,26,29)/t13-,14-/m1/s1
InChIKeyRWNRZBMAJDGVBV-ZIAGYGMSSA-N
MW435.48 g/mol
LogP3.99
Rot. Bonds5

About trans-(1S,2R)-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

trans-(1S,2R)-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 (PubChem CID 164936651) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is trans-(1S,2R)-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.

Molecular Properties

Compound Nametrans-(1S,2R)-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
PubChem CID164936651
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Nametrans-(1S,2R)-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
SMILESO=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@@H]1C[C@H]1F
InChIInChI=1S/C20H20F3N5OS/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27/h1-5,13-14H,6-11H2,(H,25,26,29)/t13-,14-/m1/s1
InChIKeyRWNRZBMAJDGVBV-ZIAGYGMSSA-N
XLogP3.99
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-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?
The IUPAC name of trans-(1S,2R)-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 164936651) is trans-(1S,2R)-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.
What is the SMILES notation for trans-(1S,2R)-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?
The canonical SMILES for trans-(1S,2R)-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 is O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@@H]1C[C@H]1F.
What is the InChIKey of trans-(1S,2R)-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?
The InChIKey is RWNRZBMAJDGVBV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27/h1-5,13-14H,6-11H2,(H,25,26,29)/t13-,14-/m1/s1.
What are the key properties of trans-(1S,2R)-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?
trans-(1S,2R)-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 has a molecular weight of 435.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-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 is sourced from PubChem (CID 164936651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).