5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

C19H18F3N5O3S — CID 121414813

IUPAC5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C19H18F3N5O3S/c1-3-31(29,30)14-7-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-6-12(19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyHOUAIEIKPLNEFH-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.14
Rot. Bonds6

About 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 121414813) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID121414813
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C19H18F3N5O3S/c1-3-31(29,30)14-7-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-6-12(19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyHOUAIEIKPLNEFH-UHFFFAOYSA-N
XLogP3.14
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (CID 121414813) is 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC.
What is the InChIKey of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is HOUAIEIKPLNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-3-31(29,30)14-7-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-6-12(19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanocyclopropyl)-3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 121414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).