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

C26H26FN7O2 — CID 50994903

IUPAC4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESCOc1ccc(C(=O)N2CCN(CC(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)CC2)cc1F
InChIInChI=1S/C26H26FN7O2/c1-36-23-3-2-18(14-22(23)27)26(35)33-12-10-32(11-13-33)16-20(4-7-28)34-9-6-19(15-34)24-21-5-8-29-25(21)31-17-30-24/h2-3,5-6,8-9,14-15,17,20H,4,10-13,16H2,1H3,(H,29,30,31)
InChIKeyBOSYROJERJBNJE-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.49
Rot. Bonds7

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

4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (PubChem CID 50994903) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
PubChem CID50994903
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESCOc1ccc(C(=O)N2CCN(CC(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)CC2)cc1F
InChIInChI=1S/C26H26FN7O2/c1-36-23-3-2-18(14-22(23)27)26(35)33-12-10-32(11-13-33)16-20(4-7-28)34-9-6-19(15-34)24-21-5-8-29-25(21)31-17-30-24/h2-3,5-6,8-9,14-15,17,20H,4,10-13,16H2,1H3,(H,29,30,31)
InChIKeyBOSYROJERJBNJE-UHFFFAOYSA-N
XLogP3.49
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (CID 50994903) is 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is COc1ccc(C(=O)N2CCN(CC(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)CC2)cc1F.
What is the InChIKey of 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The InChIKey is BOSYROJERJBNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-36-23-3-2-18(14-22(23)27)26(35)33-12-10-32(11-13-33)16-20(4-7-28)34-9-6-19(15-34)24-21-5-8-29-25(21)31-17-30-24/h2-3,5-6,8-9,14-15,17,20H,4,10-13,16H2,1H3,(H,29,30,31).
What are the key properties of 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile has a molecular weight of 487.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 50994903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).