3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

C18H16F3N7O — CID 164613022

IUPAC3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1c(-c2c[nH]c3nc(C(F)(F)F)ccc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H16F3N7O/c1-8-11(5-22-14(8)17(29)26-9(2)15-24-7-25-28-15)12-6-23-16-10(12)3-4-13(27-16)18(19,20)21/h3-7,9,22H,1-2H3,(H,23,27)(H,26,29)(H,24,25,28)
InChIKeyKVSLWCVHMYOPMD-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.49
Rot. Bonds4

About 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 164613022) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID164613022
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCc1c(-c2c[nH]c3nc(C(F)(F)F)ccc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H16F3N7O/c1-8-11(5-22-14(8)17(29)26-9(2)15-24-7-25-28-15)12-6-23-16-10(12)3-4-13(27-16)18(19,20)21/h3-7,9,22H,1-2H3,(H,23,27)(H,26,29)(H,24,25,28)
InChIKeyKVSLWCVHMYOPMD-UHFFFAOYSA-N
XLogP3.49
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (CID 164613022) is 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is Cc1c(-c2c[nH]c3nc(C(F)(F)F)ccc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KVSLWCVHMYOPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-8-11(5-22-14(8)17(29)26-9(2)15-24-7-25-28-15)12-6-23-16-10(12)3-4-13(27-16)18(19,20)21/h3-7,9,22H,1-2H3,(H,23,27)(H,26,29)(H,24,25,28).
What are the key properties of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).