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

C29H33ClN10O2 — CID 129269551

IUPAC2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33ClN10O2/c1-35-11-13-36(14-12-35)26(41)19-38-16-22(15-31-38)32-29-33-27-25(3-2-10-39(27)34-29)37-17-23-8-9-24(18-37)40(23)28(42)20-4-6-21(30)7-5-20/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H,32,34)
InChIKeyCMWWICHEDOBLGH-UHFFFAOYSA-N
MW589.10 g/mol
LogP2.59
Rot. Bonds6

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

2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269551) has the molecular formula C29H33ClN10O2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269551
Molecular FormulaC29H33ClN10O2
Molecular Weight589.10 g/mol
Exact Mass588.25
IUPAC Name2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H33ClN10O2/c1-35-11-13-36(14-12-35)26(41)19-38-16-22(15-31-38)32-29-33-27-25(3-2-10-39(27)34-29)37-17-23-8-9-24(18-37)40(23)28(42)20-4-6-21(30)7-5-20/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H,32,34)
InChIKeyCMWWICHEDOBLGH-UHFFFAOYSA-N
XLogP2.59
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269551) is 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)c5ccc(Cl)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CMWWICHEDOBLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN10O2/c1-35-11-13-36(14-12-35)26(41)19-38-16-22(15-31-38)32-29-33-27-25(3-2-10-39(27)34-29)37-17-23-8-9-24(18-37)40(23)28(42)20-4-6-21(30)7-5-20/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H,32,34).
What are the key properties of 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 589.10 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(4-chlorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).