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

C26H23F4N7O — CID 50997607

IUPAC4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C26H23F4N7O/c27-22-13-18(26(28,29)30)1-2-20(22)25(38)36-11-9-35(10-12-36)15-19(3-6-31)37-8-5-17(14-37)23-21-4-7-32-24(21)34-16-33-23/h1-2,4-5,7-8,13-14,16,19H,3,9-12,15H2,(H,32,33,34)
InChIKeyBRYDLXMVQUBTFP-UHFFFAOYSA-N
MW525.51 g/mol
LogP4.50
Rot. Bonds6

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

4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (PubChem CID 50997607) has the molecular formula C26H23F4N7O and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
PubChem CID50997607
Molecular FormulaC26H23F4N7O
Molecular Weight525.51 g/mol
Exact Mass525.19
IUPAC Name4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C26H23F4N7O/c27-22-13-18(26(28,29)30)1-2-20(22)25(38)36-11-9-35(10-12-36)15-19(3-6-31)37-8-5-17(14-37)23-21-4-7-32-24(21)34-16-33-23/h1-2,4-5,7-8,13-14,16,19H,3,9-12,15H2,(H,32,33,34)
InChIKeyBRYDLXMVQUBTFP-UHFFFAOYSA-N
XLogP4.50
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (CID 50997607) is 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]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-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is N#CCC(CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The InChIKey is BRYDLXMVQUBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O/c27-22-13-18(26(28,29)30)1-2-20(22)25(38)36-11-9-35(10-12-36)15-19(3-6-31)37-8-5-17(14-37)23-21-4-7-32-24(21)34-16-33-23/h1-2,4-5,7-8,13-14,16,19H,3,9-12,15H2,(H,32,33,34).
What are the key properties of 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile has a molecular weight of 525.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 50997607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).