2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C19H18FN5O2 — CID 118641726

IUPAC2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIInChI=1S/C19H18FN5O2/c1-4-16(26)24-11-5-6-14(20)12(7-11)15-9-22-18-17(25-15)13(8-21-18)19(27)23-10(2)3/h4-10H,1H2,2-3H3,(H,21,22)(H,23,27)(H,24,26)
InChIKeyAUMQTJYSFLOONH-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118641726) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118641726
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIInChI=1S/C19H18FN5O2/c1-4-16(26)24-11-5-6-14(20)12(7-11)15-9-22-18-17(25-15)13(8-21-18)19(27)23-10(2)3/h4-10H,1H2,2-3H3,(H,21,22)(H,23,27)(H,24,26)
InChIKeyAUMQTJYSFLOONH-UHFFFAOYSA-N
XLogP3.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
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 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118641726) is 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1.
What is the InChIKey of 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AUMQTJYSFLOONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-4-16(26)24-11-5-6-14(20)12(7-11)15-9-22-18-17(25-15)13(8-21-18)19(27)23-10(2)3/h4-10H,1H2,2-3H3,(H,21,22)(H,23,27)(H,24,26).
What are the key properties of 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(prop-2-enoylamino)phenyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118641726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).