(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide

C24H17ClF3N3O — CID 166062962

IUPAC(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cc(-c3cnc4[nH]ccc4c3)ccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C24H17ClF3N3O/c1-14-2-5-19(12-20(14)24(26,27)28)31-22(32)7-4-16-10-15(3-6-21(16)25)18-11-17-8-9-29-23(17)30-13-18/h2-13H,1H3,(H,29,30)(H,31,32)/b7-4+
InChIKeyGDKLZUGIVHDSBA-QPJJXVBHSA-N
MW455.87 g/mol
LogP6.86
Rot. Bonds4

About (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 166062962) has the molecular formula C24H17ClF3N3O and a molecular weight of 455.87 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID166062962
Molecular FormulaC24H17ClF3N3O
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cc(-c3cnc4[nH]ccc4c3)ccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C24H17ClF3N3O/c1-14-2-5-19(12-20(14)24(26,27)28)31-22(32)7-4-16-10-15(3-6-21(16)25)18-11-17-8-9-29-23(17)30-13-18/h2-13H,1H3,(H,29,30)(H,31,32)/b7-4+
InChIKeyGDKLZUGIVHDSBA-QPJJXVBHSA-N
XLogP6.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 166062962) is (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2cc(-c3cnc4[nH]ccc4c3)ccc2Cl)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GDKLZUGIVHDSBA-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H17ClF3N3O/c1-14-2-5-19(12-20(14)24(26,27)28)31-22(32)7-4-16-10-15(3-6-21(16)25)18-11-17-8-9-29-23(17)30-13-18/h2-13H,1H3,(H,29,30)(H,31,32)/b7-4+.
What are the key properties of (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 455.87 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166062962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).