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

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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).