7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine

C32H26BrFN6 — CID 21103153

IUPAC7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine
SMILESFc1ccc2nc(C3CCN(Cc4ccc(-c5nc6ncc(Br)cc6nc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H26BrFN6/c33-24-16-28-32(35-18-24)39-30(29(36-28)21-4-2-1-3-5-21)22-8-6-20(7-9-22)19-40-14-12-23(13-15-40)31-37-26-11-10-25(34)17-27(26)38-31/h1-11,16-18,23H,12-15,19H2,(H,37,38)
InChIKeyXNNNCHHXUUMVJH-UHFFFAOYSA-N
MW593.50 g/mol
LogP7.52
Rot. Bonds5

About 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine

7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine (PubChem CID 21103153) has the molecular formula C32H26BrFN6 and a molecular weight of 593.50 g/mol. Its IUPAC name is 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine
PubChem CID21103153
Molecular FormulaC32H26BrFN6
Molecular Weight593.50 g/mol
Exact Mass592.14
IUPAC Name7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine
SMILESFc1ccc2nc(C3CCN(Cc4ccc(-c5nc6ncc(Br)cc6nc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H26BrFN6/c33-24-16-28-32(35-18-24)39-30(29(36-28)21-4-2-1-3-5-21)22-8-6-20(7-9-22)19-40-14-12-23(13-15-40)31-37-26-11-10-25(34)17-27(26)38-31/h1-11,16-18,23H,12-15,19H2,(H,37,38)
InChIKeyXNNNCHHXUUMVJH-UHFFFAOYSA-N
XLogP7.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine?
The IUPAC name of 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine (CID 21103153) is 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine.
What is the SMILES notation for 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine?
The canonical SMILES for 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine is Fc1ccc2nc(C3CCN(Cc4ccc(-c5nc6ncc(Br)cc6nc5-c5ccccc5)cc4)CC3)[nH]c2c1.
What is the InChIKey of 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine?
The InChIKey is XNNNCHHXUUMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN6/c33-24-16-28-32(35-18-24)39-30(29(36-28)21-4-2-1-3-5-21)22-8-6-20(7-9-22)19-40-14-12-23(13-15-40)31-37-26-11-10-25(34)17-27(26)38-31/h1-11,16-18,23H,12-15,19H2,(H,37,38).
What are the key properties of 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine?
7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine has a molecular weight of 593.50 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-phenylpyrido[2,3-b]pyrazine is sourced from PubChem (CID 21103153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).