4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile

C26H23FN8O — CID 50995829

IUPAC4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C26H23FN8O/c27-23-13-18(14-29)1-2-21(23)26(36)34-11-9-33(10-12-34)16-20(3-6-28)35-8-5-19(15-35)24-22-4-7-30-25(22)32-17-31-24/h1-2,4-5,7-8,13,15,17,20H,3,9-12,16H2,(H,30,31,32)
InChIKeyPHXVZSVYYRTVHM-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.35
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-fluorobenzonitrile

4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 50995829) has the molecular formula C26H23FN8O and a molecular weight of 482.52 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-fluorobenzonitrile.

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-fluorobenzonitrile
PubChem CID50995829
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC Name4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESN#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C26H23FN8O/c27-23-13-18(14-29)1-2-21(23)26(36)34-11-9-33(10-12-34)16-20(3-6-28)35-8-5-19(15-35)24-22-4-7-30-25(22)32-17-31-24/h1-2,4-5,7-8,13,15,17,20H,3,9-12,16H2,(H,30,31,32)
InChIKeyPHXVZSVYYRTVHM-UHFFFAOYSA-N
XLogP3.35
TPSA117.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile 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-fluorobenzonitrile?
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-fluorobenzonitrile (CID 50995829) is 4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile.
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-fluorobenzonitrile?
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-fluorobenzonitrile is N#CCC(CN1CCN(C(=O)c2ccc(C#N)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.
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-fluorobenzonitrile?
The InChIKey is PHXVZSVYYRTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O/c27-23-13-18(14-29)1-2-21(23)26(36)34-11-9-33(10-12-34)16-20(3-6-28)35-8-5-19(15-35)24-22-4-7-30-25(22)32-17-31-24/h1-2,4-5,7-8,13,15,17,20H,3,9-12,16H2,(H,30,31,32).
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-fluorobenzonitrile?
4-[4-[3-cyano-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 482.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorobenzonitrile is sourced from PubChem (CID 50995829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).