4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C31H34N10O3S — CID 135241677

IUPAC4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(CCS(=O)(=O)C(C)C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C31H34N10O3S/c1-22(2)45(42,43)13-12-40-20-26(18-35-40)27-21-41-31(25(14-32)17-36-41)30(37-27)24-5-6-28(33-16-24)39-10-8-38(9-11-39)19-23-4-7-29(44-3)34-15-23/h4-7,15-18,20-22H,8-13,19H2,1-3H3
InChIKeyXZTWSCNTKSQTKV-UHFFFAOYSA-N
MW626.75 g/mol
LogP3.08
Rot. Bonds10

About 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135241677) has the molecular formula C31H34N10O3S and a molecular weight of 626.75 g/mol. Its IUPAC name is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID135241677
Molecular FormulaC31H34N10O3S
Molecular Weight626.75 g/mol
Exact Mass626.25
IUPAC Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(CCS(=O)(=O)C(C)C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C31H34N10O3S/c1-22(2)45(42,43)13-12-40-20-26(18-35-40)27-21-41-31(25(14-32)17-36-41)30(37-27)24-5-6-28(33-16-24)39-10-8-38(9-11-39)19-23-4-7-29(44-3)34-15-23/h4-7,15-18,20-22H,8-13,19H2,1-3H3
InChIKeyXZTWSCNTKSQTKV-UHFFFAOYSA-N
XLogP3.08
TPSA147.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile with MolForge

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Related Compounds

Soxataltinib
CID 155296190
US10023570, Example 692
CID 124200497
4-[6-[6-[(6-Methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-piperazin-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155180878
4-[6-[4-[(6-Methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 163645889
US10023570, Example 457
CID 124199389
US10023570, Example 736
CID 124200174
US10023570, Example 666
CID 124200183
US10023570, Example 696
CID 124200223
US10023570, Example 675
CID 126740221
US10023570, Example 674
CID 126740224
US10174027, Example 673
CID 126740374
US10174028, Example 688
CID 135165770

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135241677) is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(CCS(=O)(=O)C(C)C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.
What is the InChIKey of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is XZTWSCNTKSQTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O3S/c1-22(2)45(42,43)13-12-40-20-26(18-35-40)27-21-41-31(25(14-32)17-36-41)30(37-27)24-5-6-28(33-16-24)39-10-8-38(9-11-39)19-23-4-7-29(44-3)34-15-23/h4-7,15-18,20-22H,8-13,19H2,1-3H3.
What are the key properties of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 626.75 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135241677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).