4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid

C28H23F5N8O3 — CID 67273704

IUPAC4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(CN1CCN(C(=O)c2c(F)cc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22F2N8O.C2HF3O2/c27-21-11-17(13-30)12-22(28)23(21)26(37)35-9-7-34(8-10-35)15-19(1-4-29)36-6-3-18(14-36)24-20-2-5-31-25(20)33-16-32-24;3-2(4,5)1(6)7/h2-3,5-6,11-12,14,16,19H,1,7-10,15H2,(H,31,32,33);(H,6,7)
InChIKeyZVNUGSLKFSZNAM-UHFFFAOYSA-N
MW614.54 g/mol
LogP4.12
Rot. Bonds6

About 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid

4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67273704) has the molecular formula C28H23F5N8O3 and a molecular weight of 614.54 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID67273704
Molecular FormulaC28H23F5N8O3
Molecular Weight614.54 g/mol
Exact Mass614.18
IUPAC Name4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(CN1CCN(C(=O)c2c(F)cc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22F2N8O.C2HF3O2/c27-21-11-17(13-30)12-22(28)23(21)26(37)35-9-7-34(8-10-35)15-19(1-4-29)36-6-3-18(14-36)24-20-2-5-31-25(20)33-16-32-24;3-2(4,5)1(6)7/h2-3,5-6,11-12,14,16,19H,1,7-10,15H2,(H,31,32,33);(H,6,7)
InChIKeyZVNUGSLKFSZNAM-UHFFFAOYSA-N
XLogP4.12
TPSA154.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid (CID 67273704) is 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid is N#CCC(CN1CCN(C(=O)c2c(F)cc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZVNUGSLKFSZNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O.C2HF3O2/c27-21-11-17(13-30)12-22(28)23(21)26(37)35-9-7-34(8-10-35)15-19(1-4-29)36-6-3-18(14-36)24-20-2-5-31-25(20)33-16-32-24;3-2(4,5)1(6)7/h2-3,5-6,11-12,14,16,19H,1,7-10,15H2,(H,31,32,33);(H,6,7).
What are the key properties of 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid?
4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 614.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3,5-difluorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67273704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).