1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide

C14H9ClF3N3O — CID 3744170

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3N3O/c1-2-5-19-13(22)11-4-3-6-21(11)12-10(15)7-9(8-20-12)14(16,17)18/h1,3-4,6-8H,5H2,(H,19,22)
InChIKeyOELWCIWAXWKJQI-UHFFFAOYSA-N
MW327.69 g/mol
LogP2.91
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide (PubChem CID 3744170) has the molecular formula C14H9ClF3N3O and a molecular weight of 327.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide
PubChem CID3744170
Molecular FormulaC14H9ClF3N3O
Molecular Weight327.69 g/mol
Exact Mass327.04
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3N3O/c1-2-5-19-13(22)11-4-3-6-21(11)12-10(15)7-9(8-20-12)14(16,17)18/h1,3-4,6-8H,5H2,(H,19,22)
InChIKeyOELWCIWAXWKJQI-UHFFFAOYSA-N
XLogP2.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide (CID 3744170) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide is C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide?
The InChIKey is OELWCIWAXWKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O/c1-2-5-19-13(22)11-4-3-6-21(11)12-10(15)7-9(8-20-12)14(16,17)18/h1,3-4,6-8H,5H2,(H,19,22).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide has a molecular weight of 327.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-prop-2-ynylpyrrole-2-carboxamide is sourced from PubChem (CID 3744170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).