3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile

C32H39ClN10O2 — CID 91663285

IUPAC3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C32H39ClN10O2/c1-39(14-3-13-34)27-9-16-41(17-10-27)29(45)22-42-21-26(20-35-42)36-31-37-30-28(4-2-15-43(30)38-31)40-18-11-32(23-44,12-19-40)24-5-7-25(33)8-6-24/h2,4-8,15,20-21,27,44H,3,9-12,14,16-19,22-23H2,1H3,(H,36,38)
InChIKeyIATRTMWSBYEFLC-UHFFFAOYSA-N
MW631.19 g/mol
LogP3.69
Rot. Bonds10

About 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile

3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile (PubChem CID 91663285) has the molecular formula C32H39ClN10O2 and a molecular weight of 631.19 g/mol. Its IUPAC name is 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
PubChem CID91663285
Molecular FormulaC32H39ClN10O2
Molecular Weight631.19 g/mol
Exact Mass630.29
IUPAC Name3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C32H39ClN10O2/c1-39(14-3-13-34)27-9-16-41(17-10-27)29(45)22-42-21-26(20-35-42)36-31-37-30-28(4-2-15-43(30)38-31)40-18-11-32(23-44,12-19-40)24-5-7-25(33)8-6-24/h2,4-8,15,20-21,27,44H,3,9-12,14,16-19,22-23H2,1H3,(H,36,38)
InChIKeyIATRTMWSBYEFLC-UHFFFAOYSA-N
XLogP3.69
TPSA130.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile (CID 91663285) is 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile is CN(CCC#N)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.
What is the InChIKey of 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The InChIKey is IATRTMWSBYEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN10O2/c1-39(14-3-13-34)27-9-16-41(17-10-27)29(45)22-42-21-26(20-35-42)36-31-37-30-28(4-2-15-43(30)38-31)40-18-11-32(23-44,12-19-40)24-5-7-25(33)8-6-24/h2,4-8,15,20-21,27,44H,3,9-12,14,16-19,22-23H2,1H3,(H,36,38).
What are the key properties of 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile has a molecular weight of 631.19 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 91663285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).