1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide

C17H12ClF3N4O — CID 3839471

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O/c18-13-8-11(17(19,20)21)9-23-15(13)25-7-3-5-14(25)16(26)24-10-12-4-1-2-6-22-12/h1-9H,10H2,(H,24,26)
InChIKeyCJSNCPMJQSNXCQ-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.87
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 3839471) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID3839471
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N4O/c18-13-8-11(17(19,20)21)9-23-15(13)25-7-3-5-14(25)16(26)24-10-12-4-1-2-6-22-12/h1-9H,10H2,(H,24,26)
InChIKeyCJSNCPMJQSNXCQ-UHFFFAOYSA-N
XLogP3.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide (CID 3839471) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide is O=C(NCc1ccccn1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is CJSNCPMJQSNXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-13-8-11(17(19,20)21)9-23-15(13)25-7-3-5-14(25)16(26)24-10-12-4-1-2-6-22-12/h1-9H,10H2,(H,24,26).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 380.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 3839471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).