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

C24H18ClN7 — CID 137430908

IUPAC6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile
SMILESCn1ccc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1
InChIInChI=1S/C24H18ClN7/c1-32-8-7-15(14-32)12-27-24-20(11-26)29-23(22(30-24)16-5-3-2-4-6-16)17-9-18-13-28-31-21(18)19(25)10-17/h2-10,13-14H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyPBXYRNRDOPXDMP-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.16
Rot. Bonds5

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

6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile (PubChem CID 137430908) has the molecular formula C24H18ClN7 and a molecular weight of 439.91 g/mol. Its IUPAC name is 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile
PubChem CID137430908
Molecular FormulaC24H18ClN7
Molecular Weight439.91 g/mol
Exact Mass439.13
IUPAC Name6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile
SMILESCn1ccc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1
InChIInChI=1S/C24H18ClN7/c1-32-8-7-15(14-32)12-27-24-20(11-26)29-23(22(30-24)16-5-3-2-4-6-16)17-9-18-13-28-31-21(18)19(25)10-17/h2-10,13-14H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyPBXYRNRDOPXDMP-UHFFFAOYSA-N
XLogP5.16
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.16
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-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile?
The IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile (CID 137430908) is 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile.
What is the SMILES notation for 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile?
The canonical SMILES for 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile is Cn1ccc(CNc2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)c1.
What is the InChIKey of 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile?
The InChIKey is PBXYRNRDOPXDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7/c1-32-8-7-15(14-32)12-27-24-20(11-26)29-23(22(30-24)16-5-3-2-4-6-16)17-9-18-13-28-31-21(18)19(25)10-17/h2-10,13-14H,12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile?
6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile has a molecular weight of 439.91 g/mol, XLogP of 5.16, 5 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-[(1-methylpyrrol-3-yl)methylamino]-5-phenylpyrazine-2-carbonitrile is sourced from PubChem (CID 137430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).