1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C17H17Cl2F3N8O — CID 138710708

IUPAC1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(F)(F)F)CC4)nc3Cl)nc21
InChIInChI=1S/C17H17Cl2F3N8O/c1-2-29-14-10(12(18)26-29)7-23-16(25-14)24-11-8-30(27-13(11)19)9-3-5-28(6-4-9)15(31)17(20,21)22/h7-9H,2-6H2,1H3,(H,23,24,25)
InChIKeyPYIQWNKBLZOUKZ-UHFFFAOYSA-N
MW477.28 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 138710708) has the molecular formula C17H17Cl2F3N8O and a molecular weight of 477.28 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID138710708
Molecular FormulaC17H17Cl2F3N8O
Molecular Weight477.28 g/mol
Exact Mass476.09
IUPAC Name1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(F)(F)F)CC4)nc3Cl)nc21
InChIInChI=1S/C17H17Cl2F3N8O/c1-2-29-14-10(12(18)26-29)7-23-16(25-14)24-11-8-30(27-13(11)19)9-3-5-28(6-4-9)15(31)17(20,21)22/h7-9H,2-6H2,1H3,(H,23,24,25)
InChIKeyPYIQWNKBLZOUKZ-UHFFFAOYSA-N
XLogP3.82
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone 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 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 138710708) is 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is CCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(F)(F)F)CC4)nc3Cl)nc21.
What is the InChIKey of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is PYIQWNKBLZOUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N8O/c1-2-29-14-10(12(18)26-29)7-23-16(25-14)24-11-8-30(27-13(11)19)9-3-5-28(6-4-9)15(31)17(20,21)22/h7-9H,2-6H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 477.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 138710708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).