3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C20H18F3N5O2 — CID 164615105

IUPAC3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C#N)no1
InChIInChI=1S/C20H18F3N5O2/c1-10-6-16(28-30-10)12(3)27-19(29)18-15(8-24)14(11(2)26-18)7-13-4-5-17(25-9-13)20(21,22)23/h4-6,9,12,26H,7H2,1-3H3,(H,27,29)
InChIKeyGTVWUSWBTQZODL-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.99
Rot. Bonds5

About 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164615105) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164615105
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C#N)no1
InChIInChI=1S/C20H18F3N5O2/c1-10-6-16(28-30-10)12(3)27-19(29)18-15(8-24)14(11(2)26-18)7-13-4-5-17(25-9-13)20(21,22)23/h4-6,9,12,26H,7H2,1-3H3,(H,27,29)
InChIKeyGTVWUSWBTQZODL-UHFFFAOYSA-N
XLogP3.99
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164615105) is 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C#N)no1.
What is the InChIKey of 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GTVWUSWBTQZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-10-6-16(28-30-10)12(3)27-19(29)18-15(8-24)14(11(2)26-18)7-13-4-5-17(25-9-13)20(21,22)23/h4-6,9,12,26H,7H2,1-3H3,(H,27,29).
What are the key properties of 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164615105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).