N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide

C24H16ClFN6O — CID 137430434

IUPACN-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H16ClFN6O/c25-18-11-15(10-16-12-28-32-19(16)18)21-20(13-4-2-1-3-5-13)29-22(27)23(30-21)31-24(33)14-6-8-17(26)9-7-14/h1-12H,(H2,27,29)(H,28,32)(H,30,31,33)
InChIKeyXYLJNJOZBROZJQ-UHFFFAOYSA-N
MW458.88 g/mol
LogP5.31
Rot. Bonds4

About N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide

N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide (PubChem CID 137430434) has the molecular formula C24H16ClFN6O and a molecular weight of 458.88 g/mol. Its IUPAC name is N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide
PubChem CID137430434
Molecular FormulaC24H16ClFN6O
Molecular Weight458.88 g/mol
Exact Mass458.11
IUPAC NameN-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H16ClFN6O/c25-18-11-15(10-16-12-28-32-19(16)18)21-20(13-4-2-1-3-5-13)29-22(27)23(30-21)31-24(33)14-6-8-17(26)9-7-14/h1-12H,(H2,27,29)(H,28,32)(H,30,31,33)
InChIKeyXYLJNJOZBROZJQ-UHFFFAOYSA-N
XLogP5.31
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide (CID 137430434) is N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide?
The InChIKey is XYLJNJOZBROZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O/c25-18-11-15(10-16-12-28-32-19(16)18)21-20(13-4-2-1-3-5-13)29-22(27)23(30-21)31-24(33)14-6-8-17(26)9-7-14/h1-12H,(H2,27,29)(H,28,32)(H,30,31,33).
What are the key properties of N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide?
N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide has a molecular weight of 458.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 137430434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).