N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide

C18H16F3N5O4S — CID 155685612

IUPACN-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(NC(=O)C2CC2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C18H16F3N5O4S/c1-2-31(29,30)13-8-12(23-16(27)10-3-4-10)9-22-15(13)26-17(28)25-6-5-11(18(19,20)21)7-14(25)24-26/h5-10H,2-4H2,1H3,(H,23,27)
InChIKeyYLXSHTZYIROSLL-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.04
Rot. Bonds5

About N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 155685612) has the molecular formula C18H16F3N5O4S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID155685612
Molecular FormulaC18H16F3N5O4S
Molecular Weight455.42 g/mol
Exact Mass455.09
IUPAC NameN-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(NC(=O)C2CC2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C18H16F3N5O4S/c1-2-31(29,30)13-8-12(23-16(27)10-3-4-10)9-22-15(13)26-17(28)25-6-5-11(18(19,20)21)7-14(25)24-26/h5-10H,2-4H2,1H3,(H,23,27)
InChIKeyYLXSHTZYIROSLL-UHFFFAOYSA-N
XLogP2.04
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 155685612) is N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide is CCS(=O)(=O)c1cc(NC(=O)C2CC2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is YLXSHTZYIROSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S/c1-2-31(29,30)13-8-12(23-16(27)10-3-4-10)9-22-15(13)26-17(28)25-6-5-11(18(19,20)21)7-14(25)24-26/h5-10H,2-4H2,1H3,(H,23,27).
What are the key properties of N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 455.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 155685612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).