N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H21FN4O3S — CID 71208055

IUPACN-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1F
InChIInChI=1S/C23H21FN4O3S/c1-13(2)32(30,31)17-8-5-15(6-9-17)20-12-26-22-21(28-20)18(11-25-22)23(29)27-16-7-4-14(3)19(24)10-16/h4-13H,1-3H3,(H,25,26)(H,27,29)
InChIKeyDXANLVSMZLAMOE-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.51
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208055) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208055
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1F
InChIInChI=1S/C23H21FN4O3S/c1-13(2)32(30,31)17-8-5-15(6-9-17)20-12-26-22-21(28-20)18(11-25-22)23(29)27-16-7-4-14(3)19(24)10-16/h4-13H,1-3H3,(H,25,26)(H,27,29)
InChIKeyDXANLVSMZLAMOE-UHFFFAOYSA-N
XLogP4.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208055) is N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc(NC(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is DXANLVSMZLAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-13(2)32(30,31)17-8-5-15(6-9-17)20-12-26-22-21(28-20)18(11-25-22)23(29)27-16-7-4-14(3)19(24)10-16/h4-13H,1-3H3,(H,25,26)(H,27,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).