6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile

C25H20ClN7 — CID 137430786

IUPAC6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile
SMILESCn1ccc(CCNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1
InChIInChI=1S/C25H20ClN7/c1-33-10-8-16(15-33)7-9-28-25-21(13-27)30-24(23(31-25)17-5-3-2-4-6-17)18-11-19-14-29-32-22(19)20(26)12-18/h2-6,8,10-12,14-15H,7,9H2,1H3,(H,28,31)(H,29,32)
InChIKeyCLXCBYKGCOSXQI-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.21
Rot. Bonds6

About 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile

6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile (PubChem CID 137430786) has the molecular formula C25H20ClN7 and a molecular weight of 453.94 g/mol. Its IUPAC name is 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile
PubChem CID137430786
Molecular FormulaC25H20ClN7
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Name6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile
SMILESCn1ccc(CCNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1
InChIInChI=1S/C25H20ClN7/c1-33-10-8-16(15-33)7-9-28-25-21(13-27)30-24(23(31-25)17-5-3-2-4-6-17)18-11-19-14-29-32-22(19)20(26)12-18/h2-6,8,10-12,14-15H,7,9H2,1H3,(H,28,31)(H,29,32)
InChIKeyCLXCBYKGCOSXQI-UHFFFAOYSA-N
XLogP5.21
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile?
The IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile (CID 137430786) is 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile.
What is the SMILES notation for 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile?
The canonical SMILES for 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile is Cn1ccc(CCNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1.
What is the InChIKey of 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile?
The InChIKey is CLXCBYKGCOSXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7/c1-33-10-8-16(15-33)7-9-28-25-21(13-27)30-24(23(31-25)17-5-3-2-4-6-17)18-11-19-14-29-32-22(19)20(26)12-18/h2-6,8,10-12,14-15H,7,9H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile?
6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile has a molecular weight of 453.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1H-indazol-5-yl)-3-[2-(1-methylpyrrol-3-yl)ethylamino]-5-phenylpyrazine-2-carbonitrile is sourced from PubChem (CID 137430786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).