4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C24H23FN8O2 — CID 50996359

IUPAC4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2c(O)cccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H23FN8O2/c25-19-2-1-3-20(34)21(19)24(35)32-10-8-31(9-11-32)14-17(4-6-26)33-13-16(12-30-33)22-18-5-7-27-23(18)29-15-28-22/h1-3,5,7,12-13,15,17,34H,4,8-11,14H2,(H,27,28,29)
InChIKeyDLHJXBQRHHFCDA-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.58
Rot. Bonds6

About 4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 50996359) has the molecular formula C24H23FN8O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID50996359
Molecular FormulaC24H23FN8O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC Name4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2c(O)cccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H23FN8O2/c25-19-2-1-3-20(34)21(19)24(35)32-10-8-31(9-11-32)14-17(4-6-26)33-13-16(12-30-33)22-18-5-7-27-23(18)29-15-28-22/h1-3,5,7,12-13,15,17,34H,4,8-11,14H2,(H,27,28,29)
InChIKeyDLHJXBQRHHFCDA-UHFFFAOYSA-N
XLogP2.58
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-6-hydroxybenzoyl)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-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 50996359) is 4-[4-(2-fluoro-6-hydroxybenzoyl)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-6-hydroxybenzoyl)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-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CN1CCN(C(=O)c2c(O)cccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is DLHJXBQRHHFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2/c25-19-2-1-3-20(34)21(19)24(35)32-10-8-31(9-11-32)14-17(4-6-26)33-13-16(12-30-33)22-18-5-7-27-23(18)29-15-28-22/h1-3,5,7,12-13,15,17,34H,4,8-11,14H2,(H,27,28,29).
What are the key properties of 4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 474.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 50996359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).