(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid

C18H17F3N4O2 — CID 66859244

IUPAC(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27)/b11-8+
InChIKeyWVGJYGVOZCSEPS-DHZHZOJOSA-N
MW378.35 g/mol
LogP3.96
Rot. Bonds4

About (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid

(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66859244) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
PubChem CID66859244
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27)/b11-8+
InChIKeyWVGJYGVOZCSEPS-DHZHZOJOSA-N
XLogP3.96
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid (CID 66859244) is (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid is CC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O.
What is the InChIKey of (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is WVGJYGVOZCSEPS-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27)/b11-8+.
What are the key properties of (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
(2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 378.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66859244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).