2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H32FN9O2S — CID 139423668

IUPAC2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2nn1CC
InChIInChI=1S/C29H32FN9O2S/c1-3-38(29-33-26(23(15-31)42-29)19-5-7-20(30)8-6-19)28-27-22(34-39(28)4-2)9-10-24(32-27)36-13-11-35(12-14-36)18-25(41)37-16-21(40)17-37/h5-10,21,40H,3-4,11-14,16-18H2,1-2H3
InChIKeyQIUMBIVCHSWSCV-UHFFFAOYSA-N
MW589.70 g/mol
LogP3.07
Rot. Bonds8

About 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423668) has the molecular formula C29H32FN9O2S and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423668
Molecular FormulaC29H32FN9O2S
Molecular Weight589.70 g/mol
Exact Mass589.24
IUPAC Name2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2nn1CC
InChIInChI=1S/C29H32FN9O2S/c1-3-38(29-33-26(23(15-31)42-29)19-5-7-20(30)8-6-19)28-27-22(34-39(28)4-2)9-10-24(32-27)36-13-11-35(12-14-36)18-25(41)37-16-21(40)17-37/h5-10,21,40H,3-4,11-14,16-18H2,1-2H3
InChIKeyQIUMBIVCHSWSCV-UHFFFAOYSA-N
XLogP3.07
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423668) is 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)ccc2nn1CC.
What is the InChIKey of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is QIUMBIVCHSWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2S/c1-3-38(29-33-26(23(15-31)42-29)19-5-7-20(30)8-6-19)28-27-22(34-39(28)4-2)9-10-24(32-27)36-13-11-35(12-14-36)18-25(41)37-16-21(40)17-37/h5-10,21,40H,3-4,11-14,16-18H2,1-2H3.
What are the key properties of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 589.70 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).