N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H20FN5O — CID 73295444

IUPACN-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-10-5-6-13(12(19)7-10)22-14-9-21-16-15(23-14)11(8-20-16)17(25)24-18(2,3)4/h5-9H,1-4H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyBMODYWDWHTWCPV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.68
Rot. Bonds3

About N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 73295444) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID73295444
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-10-5-6-13(12(19)7-10)22-14-9-21-16-15(23-14)11(8-20-16)17(25)24-18(2,3)4/h5-9H,1-4H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyBMODYWDWHTWCPV-UHFFFAOYSA-N
XLogP3.68
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 73295444) is N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c(F)c1.
What is the InChIKey of N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BMODYWDWHTWCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-10-5-6-13(12(19)7-10)22-14-9-21-16-15(23-14)11(8-20-16)17(25)24-18(2,3)4/h5-9H,1-4H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-fluoro-4-methylanilino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 73295444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).