5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide

C17H14F5N5O3S2 — CID 121390570

IUPAC5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)/N=c1\sc(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C17H14F5N5O3S2/c1-3-32(29,30)10-6-9(15(8-23)4-5-15)7-24-11(10)12(28)25-14-27(2)26-13(31-14)16(18,19)17(20,21)22/h6-7H,3-5H2,1-2H3/b25-14-
InChIKeyCLTXELUYXZBPRB-QFEZKATASA-N
MW495.46 g/mol
LogP2.62
Rot. Bonds5

About 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide

5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide (PubChem CID 121390570) has the molecular formula C17H14F5N5O3S2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
PubChem CID121390570
Molecular FormulaC17H14F5N5O3S2
Molecular Weight495.46 g/mol
Exact Mass495.05
IUPAC Name5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)/N=c1\sc(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C17H14F5N5O3S2/c1-3-32(29,30)10-6-9(15(8-23)4-5-15)7-24-11(10)12(28)25-14-27(2)26-13(31-14)16(18,19)17(20,21)22/h6-7H,3-5H2,1-2H3/b25-14-
InChIKeyCLTXELUYXZBPRB-QFEZKATASA-N
XLogP2.62
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide (CID 121390570) is 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide.
What is the SMILES notation for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The canonical SMILES for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)/N=c1\sc(C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The InChIKey is CLTXELUYXZBPRB-QFEZKATASA-N. The full InChI is InChI=1S/C17H14F5N5O3S2/c1-3-32(29,30)10-6-9(15(8-23)4-5-15)7-24-11(10)12(28)25-14-27(2)26-13(31-14)16(18,19)17(20,21)22/h6-7H,3-5H2,1-2H3/b25-14-.
What are the key properties of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide is sourced from PubChem (CID 121390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).