(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide

C17H13ClF3N5O — CID 54576261

IUPAC(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC/C(=C\c1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H13ClF3N5O/c1-9(16(27)25-8-17(19,20)21)2-11-5-22-7-14(26-11)13-6-24-15-12(13)3-10(18)4-23-15/h2-7H,8H2,1H3,(H,23,24)(H,25,27)/b9-2+
InChIKeyPNKDDUKQAFMRNK-XNWCZRBMSA-N
MW395.77 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 54576261) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID54576261
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC/C(=C\c1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H13ClF3N5O/c1-9(16(27)25-8-17(19,20)21)2-11-5-22-7-14(26-11)13-6-24-15-12(13)3-10(18)4-23-15/h2-7H,8H2,1H3,(H,23,24)(H,25,27)/b9-2+
InChIKeyPNKDDUKQAFMRNK-XNWCZRBMSA-N
XLogP3.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 54576261) is (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is C/C(=C\c1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is PNKDDUKQAFMRNK-XNWCZRBMSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-9(16(27)25-8-17(19,20)21)2-11-5-22-7-14(26-11)13-6-24-15-12(13)3-10(18)4-23-15/h2-7H,8H2,1H3,(H,23,24)(H,25,27)/b9-2+.
What are the key properties of (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 395.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 54576261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).