4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C24H21F4N9O — CID 50996002

IUPAC4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ncc(C(F)(F)F)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H21F4N9O/c25-19-9-16(24(26,27)28)11-31-21(19)23(38)36-7-5-35(6-8-36)13-17(1-3-29)37-12-15(10-34-37)20-18-2-4-30-22(18)33-14-32-20/h2,4,9-12,14,17H,1,5-8,13H2,(H,30,32,33)
InChIKeyCZDHZWBQMYVDPA-UHFFFAOYSA-N
MW527.49 g/mol
LogP3.29
Rot. Bonds6

About 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 50996002) has the molecular formula C24H21F4N9O and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID50996002
Molecular FormulaC24H21F4N9O
Molecular Weight527.49 g/mol
Exact Mass527.18
IUPAC Name4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ncc(C(F)(F)F)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H21F4N9O/c25-19-9-16(24(26,27)28)11-31-21(19)23(38)36-7-5-35(6-8-36)13-17(1-3-29)37-12-15(10-34-37)20-18-2-4-30-22(18)33-14-32-20/h2,4,9-12,14,17H,1,5-8,13H2,(H,30,32,33)
InChIKeyCZDHZWBQMYVDPA-UHFFFAOYSA-N
XLogP3.29
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile 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 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 50996002) is 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CN1CCN(C(=O)c2ncc(C(F)(F)F)cc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is CZDHZWBQMYVDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N9O/c25-19-9-16(24(26,27)28)11-31-21(19)23(38)36-7-5-35(6-8-36)13-17(1-3-29)37-12-15(10-34-37)20-18-2-4-30-22(18)33-14-32-20/h2,4,9-12,14,17H,1,5-8,13H2,(H,30,32,33).
What are the key properties of 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 527.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-5-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 50996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).