3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

C29H33N11O3S — CID 135356515

IUPAC3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C#N)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33N11O3S/c1-35-10-12-36(13-11-35)27(41)20-38-17-22(16-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-18-23-7-8-24(19-37)40(23)44(42,43)25-5-2-4-21(14-25)15-30/h2-6,9,14,16-17,23-24H,7-8,10-13,18-20H2,1H3,(H,32,34)
InChIKeyYHNOGRUFSRKFQZ-UHFFFAOYSA-N
MW615.72 g/mol
LogP1.36
Rot. Bonds7

About 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (PubChem CID 135356515) has the molecular formula C29H33N11O3S and a molecular weight of 615.72 g/mol. Its IUPAC name is 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
PubChem CID135356515
Molecular FormulaC29H33N11O3S
Molecular Weight615.72 g/mol
Exact Mass615.25
IUPAC Name3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C#N)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33N11O3S/c1-35-10-12-36(13-11-35)27(41)20-38-17-22(16-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-18-23-7-8-24(19-37)40(23)44(42,43)25-5-2-4-21(14-25)15-30/h2-6,9,14,16-17,23-24H,7-8,10-13,18-20H2,1H3,(H,32,34)
InChIKeyYHNOGRUFSRKFQZ-UHFFFAOYSA-N
XLogP1.36
TPSA148.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (CID 135356515) is 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C#N)c5)cccn4n3)cn2)CC1.
What is the InChIKey of 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The InChIKey is YHNOGRUFSRKFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N11O3S/c1-35-10-12-36(13-11-35)27(41)20-38-17-22(16-31-38)32-29-33-28-26(6-3-9-39(28)34-29)37-18-23-7-8-24(19-37)40(23)44(42,43)25-5-2-4-21(14-25)15-30/h2-6,9,14,16-17,23-24H,7-8,10-13,18-20H2,1H3,(H,32,34).
What are the key properties of 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile has a molecular weight of 615.72 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 135356515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).