(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid

C16H14F3N3O2 — CID 137385990

IUPAC(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)Cc1cc2cc(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C16H14F3N3O2/c1-3-9(15(23)24)5-12(20-2)7-13-6-10-4-11(16(17,18)19)8-21-14(10)22-13/h3-6,8H,2,7H2,1H3,(H,21,22)(H,23,24)/b9-3+,12-5-
InChIKeyHYGRILPDCMGSEJ-OGRRWTKJSA-N
MW337.30 g/mol
LogP3.74
Rot. Bonds5

About (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid

(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid (PubChem CID 137385990) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid
PubChem CID137385990
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)Cc1cc2cc(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C16H14F3N3O2/c1-3-9(15(23)24)5-12(20-2)7-13-6-10-4-11(16(17,18)19)8-21-14(10)22-13/h3-6,8H,2,7H2,1H3,(H,21,22)(H,23,24)/b9-3+,12-5-
InChIKeyHYGRILPDCMGSEJ-OGRRWTKJSA-N
XLogP3.74
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid?
The IUPAC name of (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid (CID 137385990) is (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid is C=N/C(=C\C(=C/C)C(=O)O)Cc1cc2cc(C(F)(F)F)cnc2[nH]1.
What is the InChIKey of (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid?
The InChIKey is HYGRILPDCMGSEJ-OGRRWTKJSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-3-9(15(23)24)5-12(20-2)7-13-6-10-4-11(16(17,18)19)8-21-14(10)22-13/h3-6,8H,2,7H2,1H3,(H,21,22)(H,23,24)/b9-3+,12-5-.
What are the key properties of (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid?
(Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid has a molecular weight of 337.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-4-(methylideneamino)-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pent-3-enoic acid is sourced from PubChem (CID 137385990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).