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

C25H22FN9O — CID 58180930

IUPAC4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(F)c1
InChIInChI=1S/C25H22FN9O/c1-28-18-2-3-20(22(26)12-18)25(36)34-10-8-33(9-11-34)15-19(4-6-27)35-14-17(13-32-35)23-21-5-7-29-24(21)31-16-30-23/h2-3,5,7,12-14,16,19H,4,8-11,15H2,(H,29,30,31)
InChIKeyVCJFOLMEZCAWFO-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.42
Rot. Bonds6

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

4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 58180930) has the molecular formula C25H22FN9O and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID58180930
Molecular FormulaC25H22FN9O
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(F)c1
InChIInChI=1S/C25H22FN9O/c1-28-18-2-3-20(22(26)12-18)25(36)34-10-8-33(9-11-34)15-19(4-6-27)35-14-17(13-32-35)23-21-5-7-29-24(21)31-16-30-23/h2-3,5,7,12-14,16,19H,4,8-11,15H2,(H,29,30,31)
InChIKeyVCJFOLMEZCAWFO-UHFFFAOYSA-N
XLogP3.42
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[4-(2-fluoro-4-isocyanobenzoyl)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-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 58180930) is 4-[4-(2-fluoro-4-isocyanobenzoyl)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-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is [C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is VCJFOLMEZCAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O/c1-28-18-2-3-20(22(26)12-18)25(36)34-10-8-33(9-11-34)15-19(4-6-27)35-14-17(13-32-35)23-21-5-7-29-24(21)31-16-30-23/h2-3,5,7,12-14,16,19H,4,8-11,15H2,(H,29,30,31).
What are the key properties of 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 483.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).