6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile

C22H22ClN9 — CID 137430969

IUPAC6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile
SMILESCN1CCC(CNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1
InChIInChI=1S/C22H22ClN9/c1-31-5-3-13(12-31)10-25-22-18(9-24)27-20(21(28-22)17-4-6-32(2)30-17)14-7-15-11-26-29-19(15)16(23)8-14/h4,6-8,11,13H,3,5,10,12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQEZNTXOSGWQOMJ-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.31
Rot. Bonds5

About 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile

6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile (PubChem CID 137430969) has the molecular formula C22H22ClN9 and a molecular weight of 447.93 g/mol. Its IUPAC name is 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile
PubChem CID137430969
Molecular FormulaC22H22ClN9
Molecular Weight447.93 g/mol
Exact Mass447.17
IUPAC Name6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile
SMILESCN1CCC(CNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1
InChIInChI=1S/C22H22ClN9/c1-31-5-3-13(12-31)10-25-22-18(9-24)27-20(21(28-22)17-4-6-32(2)30-17)14-7-15-11-26-29-19(15)16(23)8-14/h4,6-8,11,13H,3,5,10,12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQEZNTXOSGWQOMJ-UHFFFAOYSA-N
XLogP3.31
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile (CID 137430969) is 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile is CN1CCC(CNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1.
What is the InChIKey of 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile?
The InChIKey is QEZNTXOSGWQOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9/c1-31-5-3-13(12-31)10-25-22-18(9-24)27-20(21(28-22)17-4-6-32(2)30-17)14-7-15-11-26-29-19(15)16(23)8-14/h4,6-8,11,13H,3,5,10,12H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile?
6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile has a molecular weight of 447.93 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 137430969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).